6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid

C20H20BrNO2 — CID 127048631

IUPAC6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO2/c1-20(2,3)15-7-4-13(5-8-15)12-22-17-11-16(21)9-6-14(17)10-18(22)19(23)24/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyUPXQHUMKIYWZJS-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.45
Rot. Bonds3

About 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid

6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 127048631) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
PubChem CID127048631
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H20BrNO2/c1-20(2,3)15-7-4-13(5-8-15)12-22-17-11-16(21)9-6-14(17)10-18(22)19(23)24/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyUPXQHUMKIYWZJS-UHFFFAOYSA-N
XLogP5.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid (CID 127048631) is 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is UPXQHUMKIYWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-20(2,3)15-7-4-13(5-8-15)12-22-17-11-16(21)9-6-14(17)10-18(22)19(23)24/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid?
6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 386.29 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-tert-butylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 127048631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).