3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid

C20H21Cl2NO5S — CID 70891855

IUPAC3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CN2S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-20(2,19(24)25)10-12-11-23(18-7-4-13(28-3)8-15(12)18)29(26,27)14-5-6-16(21)17(22)9-14/h4-9,12H,10-11H2,1-3H3,(H,24,25)
InChIKeyOCFGZYARNVRPHQ-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.80
Rot. Bonds6

About 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid

3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 70891855) has the molecular formula C20H21Cl2NO5S and a molecular weight of 458.36 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
PubChem CID70891855
Molecular FormulaC20H21Cl2NO5S
Molecular Weight458.36 g/mol
Exact Mass457.05
IUPAC Name3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)C(CC(C)(C)C(=O)O)CN2S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO5S/c1-20(2,19(24)25)10-12-11-23(18-7-4-13(28-3)8-15(12)18)29(26,27)14-5-6-16(21)17(22)9-14/h4-9,12H,10-11H2,1-3H3,(H,24,25)
InChIKeyOCFGZYARNVRPHQ-UHFFFAOYSA-N
XLogP4.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-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

Related Compounds

3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
3-[1-(4-fluorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71031165
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
CID 71036634
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71031157
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70985443
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213419
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213442
3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
CID 69457658
methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
CID 101194937

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid (CID 70891855) is 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid is COc1ccc2c(c1)C(CC(C)(C)C(=O)O)CN2S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OCFGZYARNVRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5S/c1-20(2,19(24)25)10-12-11-23(18-7-4-13(28-3)8-15(12)18)29(26,27)14-5-6-16(21)17(22)9-14/h4-9,12H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid?
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 458.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 70891855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).