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

C24H20N4O4S — CID 155538112

IUPAC1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H20N4O4S/c1-33(31,32)11-10-25-24(30)20-12-16-14-6-3-5-9-19(14)27-21(16)22(28-20)23(29)17-13-26-18-8-4-2-7-15(17)18/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30)
InChIKeyQNEGCBINSNCRSE-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.20
Rot. Bonds6

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

1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 155538112) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID155538112
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C24H20N4O4S/c1-33(31,32)11-10-25-24(30)20-12-16-14-6-3-5-9-19(14)27-21(16)22(28-20)23(29)17-13-26-18-8-4-2-7-15(17)18/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30)
InChIKeyQNEGCBINSNCRSE-UHFFFAOYSA-N
XLogP3.20
TPSA124.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 155538112) is 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide is CS(=O)(=O)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is QNEGCBINSNCRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-33(31,32)11-10-25-24(30)20-12-16-14-6-3-5-9-19(14)27-21(16)22(28-20)23(29)17-13-26-18-8-4-2-7-15(17)18/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30).
What are the key properties of 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-N-(2-methylsulfonylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 155538112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).