4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid

C13H8ClN3O3 — CID 134520741

IUPAC4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cnc(Cl)c2c1[nH]c1ccc(C(=O)O)cc12
InChIInChI=1S/C13H8ClN3O3/c14-11-9-6-3-5(13(19)20)1-2-8(6)17-10(9)7(4-16-11)12(15)18/h1-4,17H,(H2,15,18)(H,19,20)
InChIKeyPISGQOWHERISDI-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.17
Rot. Bonds2

About 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid

4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 134520741) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID134520741
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cnc(Cl)c2c1[nH]c1ccc(C(=O)O)cc12
InChIInChI=1S/C13H8ClN3O3/c14-11-9-6-3-5(13(19)20)1-2-8(6)17-10(9)7(4-16-11)12(15)18/h1-4,17H,(H2,15,18)(H,19,20)
InChIKeyPISGQOWHERISDI-UHFFFAOYSA-N
XLogP2.17
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid (CID 134520741) is 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid is NC(=O)c1cnc(Cl)c2c1[nH]c1ccc(C(=O)O)cc12.
What is the InChIKey of 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is PISGQOWHERISDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-11-9-6-3-5(13(19)20)1-2-8(6)17-10(9)7(4-16-11)12(15)18/h1-4,17H,(H2,15,18)(H,19,20).
What are the key properties of 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid?
4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 289.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-1-chloro-5H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 134520741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).