(Z)-Methyl 3-(((4-(N-methyl-2-(piperazin-1-yl)acetamido)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxylate

C₃₀H₃₁N₅O₄CAS 334951-61-0525.61 g/mol

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Amide Ester Imine Phenol Secondary amine Tertiary amine

Properties

Molecular formula: C₃₀H₃₁N₅O₄
Molar mass: 525.61 g/mol
Exact mass: 525.2376 Da
logP: 3.70Crippen estimate
Polar surface area: 110.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

334951-61-0

SMILES

CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)OC)O)C(=O)CN5CCNCC5

InChIKey

DHQZZWWAHZVLDA-UHFFFAOYSA-N

InChI

InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31,33,37H,14-17,19H2,1-2H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.11 (d, J = 1.0 Hz, 1H), 8.10 (br s, 1H), 7.83 (m, J = 7.9, 1.0 Hz, 1H), 7.75 (m, J = 7.9 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.30 (d, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.63 (d, J = 7.7 Hz, 2H), 5.30 (br s, 1H), 3.91 (s, 3H), 3.21 (s, 2H), 2.88 (m, J = 7.0 Hz, 4H), 2.88 (m, J = 7.0 Hz, 4H), 2.85 (s, 3H), 1.20 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.6, 168.0, 167.1, 148.8, 147.6, 137.5, 137.1, 135.6, 131.4, 128.4, 127.7, 126.1, 123.7, 121.0, 121.0, 120.9, 120.7, 112.2, 98.9, 58.5, 55.6, 51.6, 46.8, 26.0.

[M + H]+

[M + H]+ Calcd for C30H32N5O4 526.2449

[M + Na]+

[M + Na]+ Calcd for C30H31N5NaO4 548.2268

[M − H]−

[M − H]− Calcd for C30H30N5O4 524.2303

Elemental analysis

Anal. Calcd for C30H31N5O4: C, 68.55; H, 5.95; N, 13.32.