3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid

C21H22BrNO2 — CID 67695518

IUPAC3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid
SMILESCc1ccc2c(c1)c(Cc1ccc(Br)cc1)c(C(C)(C)C)n2C(=O)O
InChIInChI=1S/C21H22BrNO2/c1-13-5-10-18-16(11-13)17(12-14-6-8-15(22)9-7-14)19(21(2,3)4)23(18)20(24)25/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyMLNAPUIGRLUBPX-UHFFFAOYSA-N
MW400.32 g/mol
LogP6.13
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid

3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid (PubChem CID 67695518) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid
PubChem CID67695518
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Name3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid
SMILESCc1ccc2c(c1)c(Cc1ccc(Br)cc1)c(C(C)(C)C)n2C(=O)O
InChIInChI=1S/C21H22BrNO2/c1-13-5-10-18-16(11-13)17(12-14-6-8-15(22)9-7-14)19(21(2,3)4)23(18)20(24)25/h5-11H,12H2,1-4H3,(H,24,25)
InChIKeyMLNAPUIGRLUBPX-UHFFFAOYSA-N
XLogP6.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid (CID 67695518) is 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid is Cc1ccc2c(c1)c(Cc1ccc(Br)cc1)c(C(C)(C)C)n2C(=O)O.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid?
The InChIKey is MLNAPUIGRLUBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-13-5-10-18-16(11-13)17(12-14-6-8-15(22)9-7-14)19(21(2,3)4)23(18)20(24)25/h5-11H,12H2,1-4H3,(H,24,25).
What are the key properties of 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid?
3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid has a molecular weight of 400.32 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-tert-butyl-5-methylindole-1-carboxylic acid is sourced from PubChem (CID 67695518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).