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

C17H17NO5S — CID 70891893

IUPAC2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-13-7-8-16-15(10-13)12(9-17(19)20)11-18(16)24(21,22)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyNBDLWHIPPSAGOS-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.46
Rot. Bonds5

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

2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 70891893) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
PubChem CID70891893
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-13-7-8-16-15(10-13)12(9-17(19)20)11-18(16)24(21,22)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,19,20)
InChIKeyNBDLWHIPPSAGOS-UHFFFAOYSA-N
XLogP2.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
CID 21258539
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-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71031157
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
CID 71036634
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70985443
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
CID 71213419
3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70667721
methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
CID 101194937
2-(5-methyl-1-methylsulfonyl-2,3-dihydroindol-3-yl)acetic acid
CID 82501940

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid (CID 70891893) is 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid is COc1ccc2c(c1)C(CC(=O)O)CN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is NBDLWHIPPSAGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-13-7-8-16-15(10-13)12(9-17(19)20)11-18(16)24(21,22)14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid?
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 70891893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).