2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate

C20H21N3O5S — CID 57048118

IUPAC2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,17H,11H2,1-2H3,(H,23,24)(H2,21,26,27)/b22-10+
InChIKeyDMGXKGMPNXDFPN-LSHDLFTRSA-N
MW415.47 g/mol
LogP2.59
Rot. Bonds6

About 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate

2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate (PubChem CID 57048118) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate
PubChem CID57048118
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate
SMILESCC(C)COC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,17H,11H2,1-2H3,(H,23,24)(H2,21,26,27)/b22-10+
InChIKeyDMGXKGMPNXDFPN-LSHDLFTRSA-N
XLogP2.59
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-5-carboxylate
CID 57108310
ethyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-4-carboxylate
CID 57282743
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
NadD inhibitor 15_11
CID 91808129
3-{[4-(Aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 91895634
4-({[5-(3-Methylbutanoyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]methyl}amino)benzenesulfonamide
CID 91895635
Butyl 4-[1-(benzenesulfonyl)-2,3-dihydro-1H-indole-5-amido]benzoate
CID 16014573
Methyl 4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]benzoate
CID 44825302
Methyl 4-[1-(ethanesulfonyl)-2,3-dihydro-1H-indole-5-amido]benzoate
CID 16016029
Ethyl 4-[1-(benzenesulfonyl)piperidine-4-amido]benzoate
CID 1077711
Ethyl 4-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-triene-6-sulfonamido}benzoate
CID 7526497
Butyl 4-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-amido)benzoate
CID 16014474

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate (CID 57048118) is 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate is CC(C)COC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2.
What is the InChIKey of 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate?
The InChIKey is DMGXKGMPNXDFPN-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,17H,11H2,1-2H3,(H,23,24)(H2,21,26,27)/b22-10+.
What are the key properties of 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate?
2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-oxo-3-[(4-sulfamoylphenyl)iminomethyl]-1,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 57048118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).