methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

C17H16N4O4S — CID 175204048

IUPACmethyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N=[N+]=[N-])CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N4O4S/c1-11-3-6-13(7-4-11)26(23,24)21-10-15(19-20-18)14-9-12(17(22)25-2)5-8-16(14)21/h3-9,15H,10H2,1-2H3
InChIKeyUFCYLHWTCRBBAK-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate

methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 175204048) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID175204048
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Namemethyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N=[N+]=[N-])CN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H16N4O4S/c1-11-3-6-13(7-4-11)26(23,24)21-10-15(19-20-18)14-9-12(17(22)25-2)5-8-16(14)21/h3-9,15H,10H2,1-2H3
InChIKeyUFCYLHWTCRBBAK-UHFFFAOYSA-N
XLogP3.34
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-5-ethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207178
3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207184
methyl 4-[(3-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 60534669
methyl (3Z)-1-(4-methylphenyl)sulfonyl-3-phenylmethoxyimino-2H-indole-5-carboxylate
CID 23628428
methyl 4-methoxy-3-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]benzoate
CID 166623860
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate (CID 175204048) is methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(N=[N+]=[N-])CN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is UFCYLHWTCRBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-11-3-6-13(7-4-11)26(23,24)21-10-15(19-20-18)14-9-12(17(22)25-2)5-8-16(14)21/h3-9,15H,10H2,1-2H3.
What are the key properties of methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate?
methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 175204048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).