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

C18H11BrN2O2 — CID 154631097

IUPAC1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)
InChIKeyOVAHZWIZZXEUFD-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.84
Rot. Bonds2

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

1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 154631097) has the molecular formula C18H11BrN2O2 and a molecular weight of 367.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID154631097
Molecular FormulaC18H11BrN2O2
Molecular Weight367.20 g/mol
Exact Mass366.00
IUPAC Name1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23)
InChIKeyOVAHZWIZZXEUFD-UHFFFAOYSA-N
XLogP4.84
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Harman-3-Carboxylic Acid
CID 5406157
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
6-bromo-1H-indole-2-carboxylic acid
CID 4011696
5-Bromo-1H-indole-2-carboxylic acid
CID 252137
7-bromo-1H-indole-2-carboxylic acid
CID 575012
10-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid
CID 91664021
5-Phenyl-1h-indole-2-carboxylic acid
CID 12404982
3-(2-Carboxyindol-3-yl)propionic acid
CID 169313
Pityriacitrin B
CID 56649543
3-phenyl-1H-indole-2-carboxylic acid
CID 2763657

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 154631097) is 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is OVAHZWIZZXEUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-9,20H,(H,22,23).
What are the key properties of 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 367.20 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 154631097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).