3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid

C19H17Br2NO2 — CID 22148971

IUPAC3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO2/c1-12-16(7-9-19(23)24)17-10-15(21)6-8-18(17)22(12)11-13-2-4-14(20)5-3-13/h2-6,8,10H,7,9,11H2,1H3,(H,23,24)
InChIKeyNMXKJJNJOOSHLQ-UHFFFAOYSA-N
MW451.16 g/mol
LogP5.54
Rot. Bonds5

About 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid

3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 22148971) has the molecular formula C19H17Br2NO2 and a molecular weight of 451.16 g/mol. Its IUPAC name is 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
PubChem CID22148971
Molecular FormulaC19H17Br2NO2
Molecular Weight451.16 g/mol
Exact Mass448.96
IUPAC Name3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2NO2/c1-12-16(7-9-19(23)24)17-10-15(21)6-8-18(17)22(12)11-13-2-4-14(20)5-3-13/h2-6,8,10H,7,9,11H2,1H3,(H,23,24)
InChIKeyNMXKJJNJOOSHLQ-UHFFFAOYSA-N
XLogP5.54
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.16
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 22148971) is 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The InChIKey is NMXKJJNJOOSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2NO2/c1-12-16(7-9-19(23)24)17-10-15(21)6-8-18(17)22(12)11-13-2-4-14(20)5-3-13/h2-6,8,10H,7,9,11H2,1H3,(H,23,24).
What are the key properties of 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 451.16 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 22148971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).