4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid

C16H11BrClNO2 — CID 102670056

IUPAC4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1
InChIInChI=1S/C16H11BrClNO2/c17-13-9-19(15-4-2-1-3-12(13)15)8-11-6-5-10(16(20)21)7-14(11)18/h1-7,9H,8H2,(H,20,21)
InChIKeyYZSLGWFOXASAQZ-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.80
Rot. Bonds3

About 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid

4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid (PubChem CID 102670056) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
PubChem CID102670056
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1
InChIInChI=1S/C16H11BrClNO2/c17-13-9-19(15-4-2-1-3-12(13)15)8-11-6-5-10(16(20)21)7-14(11)18/h1-7,9H,8H2,(H,20,21)
InChIKeyYZSLGWFOXASAQZ-UHFFFAOYSA-N
XLogP4.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromoindol-1-yl)methyl]-3-chloroaniline
CID 55119819
3-[(3-bromoindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640736
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]acetic acid
CID 28599809
3-chloro-4-(indazol-1-ylmethyl)benzoic acid
CID 102670055
4-[2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 3701627
3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102670068
3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
CID 103474202
1-(3-bromoindol-1-yl)-3,3-dimethylbutan-2-one
CID 55119966
5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
1-(3-bromoindol-1-yl)-3-methylbutan-2-one
CID 79395579
4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 10185564

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid (CID 102670056) is 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid is O=C(O)c1ccc(Cn2cc(Br)c3ccccc32)c(Cl)c1.
What is the InChIKey of 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid?
The InChIKey is YZSLGWFOXASAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c17-13-9-19(15-4-2-1-3-12(13)15)8-11-6-5-10(16(20)21)7-14(11)18/h1-7,9H,8H2,(H,20,21).
What are the key properties of 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid?
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid has a molecular weight of 364.63 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102670056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).