ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate

C20H22N2O5S — CID 40653874

IUPACethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)15-5-7-17(8-6-15)21-28(25,26)18-9-10-19-16(12-18)11-13(2)22(19)14(3)23/h5-10,12-13,21H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyQVGQUVHTIXMLSA-ZDUSSCGKSA-N
MW402.47 g/mol
LogP2.96
Rot. Bonds5

About ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate

ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate (PubChem CID 40653874) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
PubChem CID40653874
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Nameethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C20H22N2O5S/c1-4-27-20(24)15-5-7-17(8-6-15)21-28(25,26)18-9-10-19-16(12-18)11-13(2)22(19)14(3)23/h5-10,12-13,21H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyQVGQUVHTIXMLSA-ZDUSSCGKSA-N
XLogP2.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-[4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]phenyl]acetamide
CID 28737727
1-acetyl-2-methyl-N-[4-(propylsulfamoyl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 43053461
dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
CID 131842012
(2S)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637750
(2R)-1-acetyl-N-(3,4-dimethylphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 40637751
ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 20910598
1-acetyl-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 51299300
2-methyl-1-propanoyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 46252888
(2S)-1-acetyl-N-(cyclooctylmethyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 97024862
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(4-acetylphenyl)propanamide
CID 46274810
ethyl (2S)-1-acetyl-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 139325772
1-acetyl-N-[1-(aminomethyl)cyclopentyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 119980970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate (CID 40653874) is ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate?
The InChIKey is QVGQUVHTIXMLSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-4-27-20(24)15-5-7-17(8-6-15)21-28(25,26)18-9-10-19-16(12-18)11-13(2)22(19)14(3)23/h5-10,12-13,21H,4,11H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate?
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 40653874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).