N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C31H26N4O4 — CID 155547759

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIInChI=1S/C31H26N4O4/c1-38-26-12-11-18(15-27(26)39-2)13-14-32-31(37)25-16-21-19-7-4-6-10-24(19)34-28(21)29(35-25)30(36)22-17-33-23-9-5-3-8-20(22)23/h3-12,15-17,33-34H,13-14H2,1-2H3,(H,32,37)
InChIKeyUZYHMOXSEYVWFW-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.42
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 155547759) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID155547759
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(=O)c3c[nH]c4ccccc34)n2)cc1OC
InChIInChI=1S/C31H26N4O4/c1-38-26-12-11-18(15-27(26)39-2)13-14-32-31(37)25-16-21-19-7-4-6-10-24(19)34-28(21)29(35-25)30(36)22-17-33-23-9-5-3-8-20(22)23/h3-12,15-17,33-34H,13-14H2,1-2H3,(H,32,37)
InChIKeyUZYHMOXSEYVWFW-UHFFFAOYSA-N
XLogP5.42
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 155547759) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide is COc1ccc(CCNC(=O)c2cc3c([nH]c4ccccc43)c(C(=O)c3c[nH]c4ccccc34)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is UZYHMOXSEYVWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-38-26-12-11-18(15-27(26)39-2)13-14-32-31(37)25-16-21-19-7-4-6-10-24(19)34-28(21)29(35-25)30(36)22-17-33-23-9-5-3-8-20(22)23/h3-12,15-17,33-34H,13-14H2,1-2H3,(H,32,37).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 155547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).