1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid

C14H11ClN2O4S — CID 91643080

IUPAC1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)c2ccccc21
InChIInChI=1S/C14H11ClN2O4S/c15-13-6-5-9(7-16-13)22(20,21)17-8-11(14(18)19)10-3-1-2-4-12(10)17/h1-7,11H,8H2,(H,18,19)
InChIKeyKBCOKHVMECNRFZ-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.11
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid

1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 91643080) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID91643080
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Name1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)c2ccccc21
InChIInChI=1S/C14H11ClN2O4S/c15-13-6-5-9(7-16-13)22(20,21)17-8-11(14(18)19)10-3-1-2-4-12(10)17/h1-7,11H,8H2,(H,18,19)
InChIKeyKBCOKHVMECNRFZ-UHFFFAOYSA-N
XLogP2.11
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-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 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid (CID 91643080) is 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2ccc(Cl)nc2)c2ccccc21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is KBCOKHVMECNRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c15-13-6-5-9(7-16-13)22(20,21)17-8-11(14(18)19)10-3-1-2-4-12(10)17/h1-7,11H,8H2,(H,18,19).
What are the key properties of 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 338.77 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 91643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).