Hexanedioic Acid, Compd. With 3-(2-Aminoethyl)-1H-Indol-5-Ol (1:1)

CAS: 16031-83-7 · C16H22N2O5

2D Structure

Loading 3D structure...

CAS Registry Number

16031-83-7

SMILES

NCCc1c[nH]c2ccc(O)cc12.O=C(O)CCCCC(=O)O

InChI Key

QUDKLAIWRJDCMU-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O.C6H10O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-5(8)3-1-2-4-6(9)10/h1-2,5-6,12-13H,3-4,11H2;1-4H2,(H,7,8)(H,9,10)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	322.36 g/mol	CAS Common Chemistry
	322.36100000000005 g/mol	RDKit
	322.361 g/mol	RDKit
	323.369 g/mol	chempirical lib
Canonical SMILES	O=C(O)CCCCC(=O)O.OC=1C=CC=2NC=C(C2C1)CCN	CAS Common Chemistry
InChI	InChI=1S/C10H12N2O.C6H10O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-5(8)3-1-2-4-6(9)10/h1-2,5-6,12-13H,3-4,11H2;1-4H2,(H,7,8)(H,9,10)	CAS Common Chemistry
InChI Key	InChIKey=QUDKLAIWRJDCMU-UHFFFAOYSA-N	CAS Common Chemistry
Name	Hexanedioic acid, compd. with 3-(2-aminoethyl)-1H-indol-5-ol (1:1)	CAS Common Chemistry
Heavy Atom Count	23	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	5	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	136.64000000000001 Å²	RDKit
	136.64 Å²	RDKit
	132.85 Å²	chempirical lib
LogP	2.0907	RDKit
	2.23	chempirical lib
Molar Refractivity	86.46150000000004 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.375	RDKit
Exact Mass	322.152871804 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 322.36 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Other compounds with formula C16H22N2O5.