N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide

C29H32N4O3S — CID 91412913

IUPACN-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
SMILESCCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(NS(=O)(=O)C4CC4)cc32)cc1
InChIInChI=1S/C29H32N4O3S/c1-3-33(4-2)19-20-10-12-22(13-11-20)30-28(21-8-6-5-7-9-21)27-25-18-23(14-17-26(25)31-29(27)34)32-37(35,36)24-15-16-24/h5-14,17-18,24,27,32H,3-4,15-16,19H2,1-2H3,(H,31,34)/b30-28+
InChIKeyAJLDTIJWHUUQGT-SJCQXOIGSA-N
MW516.67 g/mol
LogP5.29
Rot. Bonds10

About N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide

N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide (PubChem CID 91412913) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
PubChem CID91412913
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC NameN-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
SMILESCCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(NS(=O)(=O)C4CC4)cc32)cc1
InChIInChI=1S/C29H32N4O3S/c1-3-33(4-2)19-20-10-12-22(13-11-20)30-28(21-8-6-5-7-9-21)27-25-18-23(14-17-26(25)31-29(27)34)32-37(35,36)24-15-16-24/h5-14,17-18,24,27,32H,3-4,15-16,19H2,1-2H3,(H,31,34)/b30-28+
InChIKeyAJLDTIJWHUUQGT-SJCQXOIGSA-N
XLogP5.29
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 90967329
N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
CID 91458473
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
CID 91136238
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
N-[3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-1-sulfonamide
CID 91359666
1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
CID 91136327
5,6-diethoxy-3-[N-[4-[[ethyl(propyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91584106
N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide
CID 91284360
4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91568038
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide (CID 91412913) is N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide is CCN(CC)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(NS(=O)(=O)C4CC4)cc32)cc1.
What is the InChIKey of N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?
The InChIKey is AJLDTIJWHUUQGT-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-3-33(4-2)19-20-10-12-22(13-11-20)30-28(21-8-6-5-7-9-21)27-25-18-23(14-17-26(25)31-29(27)34)32-37(35,36)24-15-16-24/h5-14,17-18,24,27,32H,3-4,15-16,19H2,1-2H3,(H,31,34)/b30-28+.
What are the key properties of N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?
N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide has a molecular weight of 516.67 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 91412913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).