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

C20H20ClNO2 — CID 127050864

IUPAC1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H20ClNO2/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)
InChIKeyKRQZKCUBBRESOC-UHFFFAOYSA-N
MW341.84 g/mol
LogP5.34
Rot. Bonds3

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

1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid (PubChem CID 127050864) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid
PubChem CID127050864
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H20ClNO2/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)
InChIKeyKRQZKCUBBRESOC-UHFFFAOYSA-N
XLogP5.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.84
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid (CID 127050864) is 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid?
The InChIKey is KRQZKCUBBRESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/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 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid has a molecular weight of 341.84 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid is sourced from PubChem (CID 127050864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).