N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

C31H34N4O4S — CID 123614996

IUPACN-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H34N4O4S/c1-3-4-18-34(2)40(38,39)25-16-17-27-26(21-25)28(30(36)33-27)29(22-10-6-5-7-11-22)32-24-14-12-23(13-15-24)31(37)35-19-8-9-20-35/h5-7,10-17,21,28H,3-4,8-9,18-20H2,1-2H3,(H,33,36)/b32-29+
InChIKeyPDLHOGNIBLEIPL-UUDCSCGESA-N
MW558.70 g/mol
LogP5.20
Rot. Bonds9

About N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide

N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (PubChem CID 123614996) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
PubChem CID123614996
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC NameN-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H34N4O4S/c1-3-4-18-34(2)40(38,39)25-16-17-27-26(21-25)28(30(36)33-27)29(22-10-6-5-7-11-22)32-24-14-12-23(13-15-24)31(37)35-19-8-9-20-35/h5-7,10-17,21,28H,3-4,8-9,18-20H2,1-2H3,(H,33,36)/b32-29+
InChIKeyPDLHOGNIBLEIPL-UUDCSCGESA-N
XLogP5.20
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123891987
N-butyl-N-methyl-3-[N-[4-(morpholine-4-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123288676
3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123199785
N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123396792
N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]pyridine-3-sulfonamide
CID 91166281
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954
N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123450750
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91568038
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide (CID 123614996) is N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCCC3)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?
The InChIKey is PDLHOGNIBLEIPL-UUDCSCGESA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-3-4-18-34(2)40(38,39)25-16-17-27-26(21-25)28(30(36)33-27)29(22-10-6-5-7-11-22)32-24-14-12-23(13-15-24)31(37)35-19-8-9-20-35/h5-7,10-17,21,28H,3-4,8-9,18-20H2,1-2H3,(H,33,36)/b32-29+.
What are the key properties of N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide?
N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide has a molecular weight of 558.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123614996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).