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

C18H19NO5S — CID 70891868

IUPAC3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-24-14-8-9-17-16(11-14)13(7-10-18(20)21)12-19(17)25(22,23)15-5-3-2-4-6-15/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,21)
InChIKeyGGCPFCSDBJGUIV-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.85
Rot. Bonds6

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

3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 70891868) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID70891868
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-24-14-8-9-17-16(11-14)13(7-10-18(20)21)12-19(17)25(22,23)15-5-3-2-4-6-15/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,21)
InChIKeyGGCPFCSDBJGUIV-UHFFFAOYSA-N
XLogP2.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213419
3-[1-[5-(furan-3-yl)thiophen-2-yl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71213422
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
3-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfonyl-5-phenyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213442

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid (CID 70891868) is 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc2c(c1)C(CCC(=O)O)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is GGCPFCSDBJGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-14-8-9-17-16(11-14)13(7-10-18(20)21)12-19(17)25(22,23)15-5-3-2-4-6-15/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 70891868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).