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

C24H21N5O2 — CID 56933511

IUPAC1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNCCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H21N5O2/c1-25-10-11-26-24(31)20-12-16-14-6-3-5-9-19(14)28-21(16)22(29-20)23(30)17-13-27-18-8-4-2-7-15(17)18/h2-9,12-13,25,27-28H,10-11H2,1H3,(H,26,31)
InChIKeyGRNPFOLGWJLCPK-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.38
Rot. Bonds6

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

1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 56933511) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID56933511
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNCCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H21N5O2/c1-25-10-11-26-24(31)20-12-16-14-6-3-5-9-19(14)28-21(16)22(29-20)23(30)17-13-27-18-8-4-2-7-15(17)18/h2-9,12-13,25,27-28H,10-11H2,1H3,(H,26,31)
InChIKeyGRNPFOLGWJLCPK-UHFFFAOYSA-N
XLogP3.38
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 56933511) is 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is CNCCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is GRNPFOLGWJLCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-25-10-11-26-24(31)20-12-16-14-6-3-5-9-19(14)28-21(16)22(29-20)23(30)17-13-27-18-8-4-2-7-15(17)18/h2-9,12-13,25,27-28H,10-11H2,1H3,(H,26,31).
What are the key properties of 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-N-[2-(methylamino)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 56933511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).