4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid

C23H24ClNO5S — CID 68677939

IUPAC4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)C(CCc3cc4cc(Cl)ccc4[nH]3)C(=O)O)ccc2O1
InChIInChI=1S/C23H24ClNO5S/c1-23(2)10-9-14-13-18(5-7-20(14)30-23)31(28,29)21(22(26)27)8-4-17-12-15-11-16(24)3-6-19(15)25-17/h3,5-7,11-13,21,25H,4,8-10H2,1-2H3,(H,26,27)
InChIKeyRSGJUKPUDWDHOG-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.78
Rot. Bonds6

About 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid

4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid (PubChem CID 68677939) has the molecular formula C23H24ClNO5S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid
PubChem CID68677939
Molecular FormulaC23H24ClNO5S
Molecular Weight461.97 g/mol
Exact Mass461.11
IUPAC Name4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)C(CCc3cc4cc(Cl)ccc4[nH]3)C(=O)O)ccc2O1
InChIInChI=1S/C23H24ClNO5S/c1-23(2)10-9-14-13-18(5-7-20(14)30-23)31(28,29)21(22(26)27)8-4-17-12-15-11-16(24)3-6-19(15)25-17/h3,5-7,11-13,21,25H,4,8-10H2,1-2H3,(H,26,27)
InChIKeyRSGJUKPUDWDHOG-UHFFFAOYSA-N
XLogP4.78
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic 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 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid?
The IUPAC name of 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid (CID 68677939) is 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid.
What is the SMILES notation for 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid?
The canonical SMILES for 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid is CC1(C)CCc2cc(S(=O)(=O)C(CCc3cc4cc(Cl)ccc4[nH]3)C(=O)O)ccc2O1.
What is the InChIKey of 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid?
The InChIKey is RSGJUKPUDWDHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5S/c1-23(2)10-9-14-13-18(5-7-20(14)30-23)31(28,29)21(22(26)27)8-4-17-12-15-11-16(24)3-6-19(15)25-17/h3,5-7,11-13,21,25H,4,8-10H2,1-2H3,(H,26,27).
What are the key properties of 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid?
4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid has a molecular weight of 461.97 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid is sourced from PubChem (CID 68677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).