2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C19H18BrNO3 — CID 10810285

IUPAC2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyVYGRRQURXQHVSD-UHFFFAOYSA-N
MW388.26 g/mol
LogP4.40
Rot. Bonds5

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

2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 10810285) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID10810285
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyVYGRRQURXQHVSD-UHFFFAOYSA-N
XLogP4.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 10810285) is 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is VYGRRQURXQHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 388.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).