1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C27H19N5O2 — CID 155517524

IUPAC1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H19N5O2/c33-26(20-15-29-21-9-3-1-8-18(20)21)25-24-19(17-7-2-4-10-22(17)31-24)12-23(32-25)27(34)30-14-16-6-5-11-28-13-16/h1-13,15,29,31H,14H2,(H,30,34)
InChIKeyIYOYSJYXGDKXAV-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.75
Rot. Bonds5

About 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 155517524) has the molecular formula C27H19N5O2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID155517524
Molecular FormulaC27H19N5O2
Molecular Weight445.48 g/mol
Exact Mass445.15
IUPAC Name1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C27H19N5O2/c33-26(20-15-29-21-9-3-1-8-18(20)21)25-24-19(17-7-2-4-10-22(17)31-24)12-23(32-25)27(34)30-14-16-6-5-11-28-13-16/h1-13,15,29,31H,14H2,(H,30,34)
InChIKeyIYOYSJYXGDKXAV-UHFFFAOYSA-N
XLogP4.75
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 155517524) is 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide is O=C(NCc1cccnc1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is IYOYSJYXGDKXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2/c33-26(20-15-29-21-9-3-1-8-18(20)21)25-24-19(17-7-2-4-10-22(17)31-24)12-23(32-25)27(34)30-14-16-6-5-11-28-13-16/h1-13,15,29,31H,14H2,(H,30,34).
What are the key properties of 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 155517524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).