3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid

C17H13BrClNO2 — CID 165440969

IUPAC3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H13BrClNO2/c18-11-6-4-10(5-7-11)16-13(8-9-15(21)22)12-2-1-3-14(19)17(12)20-16/h1-7,20H,8-9H2,(H,21,22)
InChIKeyYXGKJDXPIBCVMH-UHFFFAOYSA-N
MW378.65 g/mol
LogP5.27
Rot. Bonds4

About 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid

3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid (PubChem CID 165440969) has the molecular formula C17H13BrClNO2 and a molecular weight of 378.65 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
PubChem CID165440969
Molecular FormulaC17H13BrClNO2
Molecular Weight378.65 g/mol
Exact Mass376.98
IUPAC Name3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)cccc12
InChIInChI=1S/C17H13BrClNO2/c18-11-6-4-10(5-7-11)16-13(8-9-15(21)22)12-2-1-3-14(19)17(12)20-16/h1-7,20H,8-9H2,(H,21,22)
InChIKeyYXGKJDXPIBCVMH-UHFFFAOYSA-N
XLogP5.27
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
CID 132992776
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211
3-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]propanoic acid
CID 171921907
2-[7-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 4275640
2-[7-bromo-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 43542803
3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid
CID 165440970
2-[2-(4-bromophenyl)-4-chloro-7-methyl-1H-indol-3-yl]acetic acid
CID 5203529
4-[2-(4-tert-butylphenyl)-7-chloro-1H-indol-3-yl]butan-1-amine
CID 4574426
2-(7-chloro-2-thiophen-2-yl-1H-indol-3-yl)acetic acid
CID 43381492
2-[2-(2-bromo-4,5-dimethoxyphenyl)-7-chloro-1H-indol-3-yl]acetic acid
CID 5132474
4-[2-(4-bromophenyl)-6,7-dichloro-1H-indol-3-yl]butan-1-amine
CID 4040816
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid (CID 165440969) is 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c(-c2ccc(Br)cc2)[nH]c2c(Cl)cccc12.
What is the InChIKey of 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid?
The InChIKey is YXGKJDXPIBCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO2/c18-11-6-4-10(5-7-11)16-13(8-9-15(21)22)12-2-1-3-14(19)17(12)20-16/h1-7,20H,8-9H2,(H,21,22).
What are the key properties of 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid?
3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid has a molecular weight of 378.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 165440969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).