2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid

C22H22Cl2N2O4S — CID 175253376

IUPAC2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid
SMILESNS(=O)(=O)c1c(-c2[nH]c3cc(Cl)ccc3c2CC(=O)O)cccc1C1CCC(Cl)CC1
InChIInChI=1S/C22H22Cl2N2O4S/c23-13-6-4-12(5-7-13)15-2-1-3-17(22(15)31(25,29)30)21-18(11-20(27)28)16-9-8-14(24)10-19(16)26-21/h1-3,8-10,12-13,26H,4-7,11H2,(H,27,28)(H2,25,29,30)
InChIKeyVOPASYRCJMRJTN-UHFFFAOYSA-N
MW481.40 g/mol
LogP5.03
Rot. Bonds5

About 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid

2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid (PubChem CID 175253376) has the molecular formula C22H22Cl2N2O4S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid
PubChem CID175253376
Molecular FormulaC22H22Cl2N2O4S
Molecular Weight481.40 g/mol
Exact Mass480.07
IUPAC Name2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid
SMILESNS(=O)(=O)c1c(-c2[nH]c3cc(Cl)ccc3c2CC(=O)O)cccc1C1CCC(Cl)CC1
InChIInChI=1S/C22H22Cl2N2O4S/c23-13-6-4-12(5-7-13)15-2-1-3-17(22(15)31(25,29)30)21-18(11-20(27)28)16-9-8-14(24)10-19(16)26-21/h1-3,8-10,12-13,26H,4-7,11H2,(H,27,28)(H2,25,29,30)
InChIKeyVOPASYRCJMRJTN-UHFFFAOYSA-N
XLogP5.03
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid (CID 175253376) is 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid is NS(=O)(=O)c1c(-c2[nH]c3cc(Cl)ccc3c2CC(=O)O)cccc1C1CCC(Cl)CC1.
What is the InChIKey of 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid?
The InChIKey is VOPASYRCJMRJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4S/c23-13-6-4-12(5-7-13)15-2-1-3-17(22(15)31(25,29)30)21-18(11-20(27)28)16-9-8-14(24)10-19(16)26-21/h1-3,8-10,12-13,26H,4-7,11H2,(H,27,28)(H2,25,29,30).
What are the key properties of 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid?
2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid has a molecular weight of 481.40 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 175253376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).