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

C19H11BrN2O3 — CID 51351554

IUPAC1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)18(23)17-16-13(9-15(22-17)19(24)25)12-6-1-2-7-14(12)21-16/h1-9,21H,(H,24,25)
InChIKeyXPQIIEZVFHRMMG-UHFFFAOYSA-N
MW395.21 g/mol
LogP4.41
Rot. Bonds3

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

1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 51351554) has the molecular formula C19H11BrN2O3 and a molecular weight of 395.21 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID51351554
Molecular FormulaC19H11BrN2O3
Molecular Weight395.21 g/mol
Exact Mass394.00
IUPAC Name1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)18(23)17-16-13(9-15(22-17)19(24)25)12-6-1-2-7-14(12)21-16/h1-9,21H,(H,24,25)
InChIKeyXPQIIEZVFHRMMG-UHFFFAOYSA-N
XLogP4.41
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 51351554) is 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XPQIIEZVFHRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)18(23)17-16-13(9-15(22-17)19(24)25)12-6-1-2-7-14(12)21-16/h1-9,21H,(H,24,25).
What are the key properties of 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 395.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 51351554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).