3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide

C29H32N4O2 — CID 91244098

IUPAC3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)C(/C(C)=N/c1ccc(CN(C)Cc3ccccc3)cc1)C(=O)N2
InChIInChI=1S/C29H32N4O2/c1-4-16-30-28(34)23-12-15-26-25(17-23)27(29(35)32-26)20(2)31-24-13-10-22(11-14-24)19-33(3)18-21-8-6-5-7-9-21/h5-15,17,27H,4,16,18-19H2,1-3H3,(H,30,34)(H,32,35)/b31-20+
InChIKeyZUMZUSKGHFXDQM-AJBULDERSA-N
MW468.60 g/mol
LogP5.29
Rot. Bonds9

About 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide

3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide (PubChem CID 91244098) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
PubChem CID91244098
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)C(/C(C)=N/c1ccc(CN(C)Cc3ccccc3)cc1)C(=O)N2
InChIInChI=1S/C29H32N4O2/c1-4-16-30-28(34)23-12-15-26-25(17-23)27(29(35)32-26)20(2)31-24-13-10-22(11-14-24)19-33(3)18-21-8-6-5-7-9-21/h5-15,17,27H,4,16,18-19H2,1-3H3,(H,30,34)(H,32,35)/b31-20+
InChIKeyZUMZUSKGHFXDQM-AJBULDERSA-N
XLogP5.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide?
The IUPAC name of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide (CID 91244098) is 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide?
The canonical SMILES for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide is CCCNC(=O)c1ccc2c(c1)C(/C(C)=N/c1ccc(CN(C)Cc3ccccc3)cc1)C(=O)N2.
What is the InChIKey of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide?
The InChIKey is ZUMZUSKGHFXDQM-AJBULDERSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-16-30-28(34)23-12-15-26-25(17-23)27(29(35)32-26)20(2)31-24-13-10-22(11-14-24)19-33(3)18-21-8-6-5-7-9-21/h5-15,17,27H,4,16,18-19H2,1-3H3,(H,30,34)(H,32,35)/b31-20+.
What are the key properties of 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide?
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-methylcarbonimidoyl]-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 91244098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).