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

C29H22N4O3 — CID 155551426

IUPACN-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H22N4O3/c34-18-7-5-6-17(14-18)12-13-30-29(36)25-15-21-19-8-2-4-11-24(19)32-26(21)27(33-25)28(35)22-16-31-23-10-3-1-9-20(22)23/h1-11,14-16,31-32,34H,12-13H2,(H,30,36)
InChIKeyFOPHJBJKNXYZON-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.11
Rot. Bonds6

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

N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 155551426) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID155551426
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC NameN-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H22N4O3/c34-18-7-5-6-17(14-18)12-13-30-29(36)25-15-21-19-8-2-4-11-24(19)32-26(21)27(33-25)28(35)22-16-31-23-10-3-1-9-20(22)23/h1-11,14-16,31-32,34H,12-13H2,(H,30,36)
InChIKeyFOPHJBJKNXYZON-UHFFFAOYSA-N
XLogP5.11
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 155551426) is N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(NCCc1cccc(O)c1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is FOPHJBJKNXYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-18-7-5-6-17(14-18)12-13-30-29(36)25-15-21-19-8-2-4-11-24(19)32-26(21)27(33-25)28(35)22-16-31-23-10-3-1-9-20(22)23/h1-11,14-16,31-32,34H,12-13H2,(H,30,36).
What are the key properties of N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyphenyl)ethyl]-1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 155551426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).