2-[(6-bromoindol-1-yl)methyl]benzoic acid

C16H12BrNO2 — CID 62047229

IUPAC2-[(6-bromoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyJBTOSHCFKAZIBX-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.15
Rot. Bonds3

About 2-[(6-bromoindol-1-yl)methyl]benzoic acid

2-[(6-bromoindol-1-yl)methyl]benzoic acid (PubChem CID 62047229) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(6-bromoindol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-bromoindol-1-yl)methyl]benzoic acid
PubChem CID62047229
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name2-[(6-bromoindol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C16H12BrNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyJBTOSHCFKAZIBX-UHFFFAOYSA-N
XLogP4.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(6-chloroindol-1-yl)methyl]benzoic acid
CID 43473250
2-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63880241
2-[(6-methylindol-1-yl)methyl]benzamide
CID 116546878
2-[(6-fluoroindol-1-yl)methyl]benzamide
CID 116619840
1-(6-bromoindol-1-yl)-3-(2-fluorophenyl)propan-2-one
CID 62045340
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzamide
CID 114485978
3-(6-bromoindol-1-yl)-1-phenylpropan-1-one
CID 116691910
4-[(6-bromoindol-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62047233
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
4-[(6-bromoindol-1-yl)methyl]-3-fluorobenzamide
CID 116621806
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromoindol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(6-bromoindol-1-yl)methyl]benzoic acid (CID 62047229) is 2-[(6-bromoindol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(6-bromoindol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(6-bromoindol-1-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cn1ccc2ccc(Br)cc21.
What is the InChIKey of 2-[(6-bromoindol-1-yl)methyl]benzoic acid?
The InChIKey is JBTOSHCFKAZIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-13-6-5-11-7-8-18(15(11)9-13)10-12-3-1-2-4-14(12)16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 2-[(6-bromoindol-1-yl)methyl]benzoic acid?
2-[(6-bromoindol-1-yl)methyl]benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromoindol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 62047229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).