1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid

C18H16BrNO2 — CID 71075255

IUPAC1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccc(Br)c2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H16BrNO2/c1-11-12(2)20(10-13-4-3-5-15(19)8-13)17-7-6-14(18(21)22)9-16(11)17/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyVMTVFBCVCVDVOS-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.77
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid

1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 71075255) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID71075255
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2cccc(Br)c2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H16BrNO2/c1-11-12(2)20(10-13-4-3-5-15(19)8-13)17-7-6-14(18(21)22)9-16(11)17/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyVMTVFBCVCVDVOS-UHFFFAOYSA-N
XLogP4.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.77
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 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid (CID 71075255) is 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(Cc2cccc(Br)c2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is VMTVFBCVCVDVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-11-12(2)20(10-13-4-3-5-15(19)8-13)17-7-6-14(18(21)22)9-16(11)17/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid?
1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 358.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 71075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).