3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid

C18H16BrNO2 — CID 164610330

IUPAC3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cc(Br)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16BrNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22)
InChIKeyAXXSOCDIUAORRR-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.92
Rot. Bonds4

About 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164610330) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164610330
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid
SMILESCc1cc(Br)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIInChI=1S/C18H16BrNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22)
InChIKeyAXXSOCDIUAORRR-UHFFFAOYSA-N
XLogP4.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(2,5-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738582
3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164613862
3-[2-(4-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164615766
3-[2-(4-fluoro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164616580
3-[2-(2,4-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164617551
3-[2-(2,6-dimethylphenyl)-1H-indol-5-yl]propanoic acid
CID 164619456
2-[4-(2-methyl-1H-5-indolyl)phenyl]propanoic acid
CID 9838569
2-[2-phenyl-3-(2-phenylethyl)-1H-indol-5-yl]acetic acid
CID 9863468
3-[2-(2-bromophenyl)-1H-indol-5-yl]propanoic acid
CID 142738539
3-[2-(2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 142738545
3-[3-(3-Benzyl-5-carbamimidoyl-1H-indol-2-yl)-5-bromo-phenyl]-propionic acid
CID 44295788
2-[(4R)-1-ethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
CID 44310476

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid (CID 164610330) is 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid is Cc1cc(Br)ccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1.
What is the InChIKey of 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is AXXSOCDIUAORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-11-8-14(19)4-5-15(11)17-10-13-9-12(3-7-18(21)22)2-6-16(13)20-17/h2,4-6,8-10,20H,3,7H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 358.24 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-methylphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164610330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).