3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C16H12Cl2N2O2 — CID 139931360

IUPAC3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyMFQSCZNIWXPKRU-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.28
Rot. Bonds3

About 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 139931360) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID139931360
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESNc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22)
InChIKeyMFQSCZNIWXPKRU-UHFFFAOYSA-N
XLogP4.28
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic 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-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 139931360) is 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is Nc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is MFQSCZNIWXPKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c17-11-6-5-9(7-12(11)18)8-20-13-4-2-1-3-10(13)14(19)15(20)16(21)22/h1-7H,8,19H2,(H,21,22).
What are the key properties of 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 335.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 139931360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).