3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

C19H20ClNO6S — CID 70891858

IUPAC3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20ClNO6S/c1-26-13-4-6-17-15(9-13)12(3-8-19(22)23)11-21(17)28(24,25)14-5-7-18(27-2)16(20)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,23)
InChIKeyDLMOHMKGDARPOF-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.51
Rot. Bonds7

About 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid

3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70891858) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70891858
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20ClNO6S/c1-26-13-4-6-17-15(9-13)12(3-8-19(22)23)11-21(17)28(24,25)14-5-7-18(27-2)16(20)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,23)
InChIKeyDLMOHMKGDARPOF-UHFFFAOYSA-N
XLogP3.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 70891858) is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is DLMOHMKGDARPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-26-13-4-6-17-15(9-13)12(3-8-19(22)23)11-21(17)28(24,25)14-5-7-18(27-2)16(20)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 425.89 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70891858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).