3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid

C12H7ClN2O2 — CID 46185400

IUPAC3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C12H7ClN2O2/c13-7-4-9-8-3-6(12(16)17)1-2-10(8)15-11(9)14-5-7/h1-5H,(H,14,15)(H,16,17)
InChIKeyKKVVOXYCIVACQC-UHFFFAOYSA-N
MW246.65 g/mol
LogP3.07
Rot. Bonds1

About 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid

3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid (PubChem CID 46185400) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid
PubChem CID46185400
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Name3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3ncc(Cl)cc3c2c1
InChIInChI=1S/C12H7ClN2O2/c13-7-4-9-8-3-6(12(16)17)1-2-10(8)15-11(9)14-5-7/h1-5H,(H,14,15)(H,16,17)
InChIKeyKKVVOXYCIVACQC-UHFFFAOYSA-N
XLogP3.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid?
The IUPAC name of 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid (CID 46185400) is 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid.
What is the SMILES notation for 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid?
The canonical SMILES for 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid is O=C(O)c1ccc2[nH]c3ncc(Cl)cc3c2c1.
What is the InChIKey of 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid?
The InChIKey is KKVVOXYCIVACQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c13-7-4-9-8-3-6(12(16)17)1-2-10(8)15-11(9)14-5-7/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid?
3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid has a molecular weight of 246.65 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9H-pyrido[2,3-b]indole-6-carboxylic acid is sourced from PubChem (CID 46185400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).