6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C20H13BrN2O3 — CID 10927695

IUPAC6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccc(Br)cc32)c(C(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H13BrN2O3/c21-12-6-7-15-13(9-12)14-10-16(20(25)26)23-19(18(14)22-15)17(24)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,25,26)
InChIKeyNRAQXCGNNFYRJX-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.60
Rot. Bonds4

About 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid

6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 10927695) has the molecular formula C20H13BrN2O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID10927695
Molecular FormulaC20H13BrN2O3
Molecular Weight409.24 g/mol
Exact Mass408.01
IUPAC Name6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccc(Br)cc32)c(C(=O)Cc2ccccc2)n1
InChIInChI=1S/C20H13BrN2O3/c21-12-6-7-15-13(9-12)14-10-16(20(25)26)23-19(18(14)22-15)17(24)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,25,26)
InChIKeyNRAQXCGNNFYRJX-UHFFFAOYSA-N
XLogP4.60
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

1-(4-fluorobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 156786469
1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175115962
1-(1-benzylindole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 156786470
3,6-dibromo-1-ethyl-9H-carbazole
CID 172559525
1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 174188709
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099
8-bromo-5-phenyl-11H-benzo[a]carbazole
CID 176551555
benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 170776316
2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetic acid
CID 83665751
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
1-(5-bromo-1H-indol-3-yl)-2-(2-methylphenyl)ethanone
CID 43340401
7-bromo-9-oxo-10H-acridine-4-carboxylic acid
CID 627079

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 10927695) is 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccc(Br)cc32)c(C(=O)Cc2ccccc2)n1.
What is the InChIKey of 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is NRAQXCGNNFYRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3/c21-12-6-7-15-13(9-12)14-10-16(20(25)26)23-19(18(14)22-15)17(24)8-11-4-2-1-3-5-11/h1-7,9-10,22H,8H2,(H,25,26).
What are the key properties of 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 409.24 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 10927695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).