1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C21H13N3O3 — CID 56649543

IUPAC1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27)
InChIKeyXAJFCGSSMHQTIO-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.13
Rot. Bonds3

About 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 56649543) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID56649543
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27)
InChIKeyXAJFCGSSMHQTIO-UHFFFAOYSA-N
XLogP4.13
TPSA98.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 56649543) is 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XAJFCGSSMHQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27).
What are the key properties of 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 56649543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).