3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid

C18H16BrNO3 — CID 165440970

IUPAC3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)O)c2c1
InChIInChI=1S/C18H16BrNO3/c1-23-13-6-8-16-15(10-13)14(7-9-17(21)22)18(20-16)11-2-4-12(19)5-3-11/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)
InChIKeyXNDCEIUDRABWMR-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.62
Rot. Bonds5

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

3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid (PubChem CID 165440970) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid
PubChem CID165440970
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid
SMILESCOc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)O)c2c1
InChIInChI=1S/C18H16BrNO3/c1-23-13-6-8-16-15(10-13)14(7-9-17(21)22)18(20-16)11-2-4-12(19)5-3-11/h2-6,8,10,20H,7,9H2,1H3,(H,21,22)
InChIKeyXNDCEIUDRABWMR-UHFFFAOYSA-N
XLogP4.62
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4037576
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)-3-ethyl-1H-indol-5-yl]oxy]phenyl]propanoic acid
CID 24780753
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
3-[2-(4-bromophenyl)-7-chloro-1H-indol-3-yl]propanoic acid
CID 165440969
N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]cyclopropanecarboxamide
CID 10042516
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide
CID 51489549
2-[2-(4-bromophenyl)-5-butan-2-yl-1H-indol-3-yl]acetic acid
CID 3426446
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
CID 3997182
2-[5-ethoxy-2-(4-phenylphenyl)-1H-indol-3-yl]acetic acid
CID 3916073
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid (CID 165440970) is 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid is COc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)O)c2c1.
What is the InChIKey of 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid?
The InChIKey is XNDCEIUDRABWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-23-13-6-8-16-15(10-13)14(7-9-17(21)22)18(20-16)11-2-4-12(19)5-3-11/h2-6,8,10,20H,7,9H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid?
3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid has a molecular weight of 374.23 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-5-methoxy-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 165440970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).