3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid

C16H20ClNO2 — CID 117194534

IUPAC3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)n1c(CC(C)(C)C(=O)O)cc2c(Cl)cccc21
InChIInChI=1S/C16H20ClNO2/c1-10(2)18-11(9-16(3,4)15(19)20)8-12-13(17)6-5-7-14(12)18/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyUIPVEYPKYJRMAK-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.53
Rot. Bonds4

About 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid

3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117194534) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117194534
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)n1c(CC(C)(C)C(=O)O)cc2c(Cl)cccc21
InChIInChI=1S/C16H20ClNO2/c1-10(2)18-11(9-16(3,4)15(19)20)8-12-13(17)6-5-7-14(12)18/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyUIPVEYPKYJRMAK-UHFFFAOYSA-N
XLogP4.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid (CID 117194534) is 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid is CC(C)n1c(CC(C)(C)C(=O)O)cc2c(Cl)cccc21.
What is the InChIKey of 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is UIPVEYPKYJRMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-10(2)18-11(9-16(3,4)15(19)20)8-12-13(17)6-5-7-14(12)18/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid?
3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117194534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).