3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

C19H21NO6S — CID 71031157

IUPAC3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3ccc(OC)cc32)cc1
InChIInChI=1S/C19H21NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-9-6-15(26-2)11-18(17)20/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,22)
InChIKeyRHFQONPOODJMDK-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.86
Rot. Bonds7

About 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid

3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71031157) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID71031157
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3ccc(OC)cc32)cc1
InChIInChI=1S/C19H21NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-9-6-15(26-2)11-18(17)20/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,22)
InChIKeyRHFQONPOODJMDK-UHFFFAOYSA-N
XLogP2.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
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
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71213422
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
CID 71036634
3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70667721
3-[6-ethoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 143424919
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 71031157) is 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc(S(=O)(=O)N2CC(CCC(=O)O)c3ccc(OC)cc32)cc1.
What is the InChIKey of 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is RHFQONPOODJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-9-6-15(26-2)11-18(17)20/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,22).
What are the key properties of 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid?
3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71031157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).