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

C20H13N3O2 — CID 15765691

IUPAC1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)
InChIKeyHXKHQONVLOTGLB-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.56
Rot. Bonds2

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

1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 15765691) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID15765691
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25)
InChIKeyHXKHQONVLOTGLB-UHFFFAOYSA-N
XLogP4.56
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 15765691) is 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is HXKHQONVLOTGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-20(25)17-9-13-11-5-2-4-8-16(11)22-18(13)19(23-17)14-10-21-15-7-3-1-6-12(14)15/h1-10,21-22H,(H,24,25).
What are the key properties of 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 4.56, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 15765691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).