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

C18H17Cl2NO5S — CID 70985375

IUPAC3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2NO5S/c1-26-14-3-4-17-16(9-14)11(2-5-18(22)23)10-21(17)27(24,25)15-7-12(19)6-13(20)8-15/h3-4,6-9,11H,2,5,10H2,1H3,(H,22,23)
InChIKeyMEGXPUPWVYYYGR-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.16
Rot. Bonds6

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

3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70985375) has the molecular formula C18H17Cl2NO5S and a molecular weight of 430.31 g/mol. Its IUPAC name is 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70985375
Molecular FormulaC18H17Cl2NO5S
Molecular Weight430.31 g/mol
Exact Mass429.02
IUPAC Name3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2NO5S/c1-26-14-3-4-17-16(9-14)11(2-5-18(22)23)10-21(17)27(24,25)15-7-12(19)6-13(20)8-15/h3-4,6-9,11H,2,5,10H2,1H3,(H,22,23)
InChIKeyMEGXPUPWVYYYGR-UHFFFAOYSA-N
XLogP4.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 70985375) is 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is MEGXPUPWVYYYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5S/c1-26-14-3-4-17-16(9-14)11(2-5-18(22)23)10-21(17)27(24,25)15-7-12(19)6-13(20)8-15/h3-4,6-9,11H,2,5,10H2,1H3,(H,22,23).
What are the key properties of 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 430.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70985375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).