[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate

C25H23N3O4 — CID 56996639

IUPAC[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(OC(=O)O)cc32)cc1
InChIInChI=1S/C25H23N3O4/c1-28(2)15-16-8-10-18(11-9-16)26-23(17-6-4-3-5-7-17)22-20-14-19(32-25(30)31)12-13-21(20)27-24(22)29/h3-14,22H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-23+
InChIKeyVCMBTZIZTNCZFV-WNAAXNPUSA-N
MW429.48 g/mol
LogP4.66
Rot. Bonds6

About [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate

[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate (PubChem CID 56996639) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
PubChem CID56996639
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(OC(=O)O)cc32)cc1
InChIInChI=1S/C25H23N3O4/c1-28(2)15-16-8-10-18(11-9-16)26-23(17-6-4-3-5-7-17)22-20-14-19(32-25(30)31)12-13-21(20)27-24(22)29/h3-14,22H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-23+
InChIKeyVCMBTZIZTNCZFV-WNAAXNPUSA-N
XLogP4.66
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56999891
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(3-methylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 90788576
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 91083091
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(4-methylphenyl)carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 90941067
5-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-4-methylpent-2-ynamide
CID 123313143
tert-butyl N-methyl-N-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methyl]carbamate
CID 91055781
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 90871892
3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1,3-dihydroindol-2-one
CID 91331682
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 [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate (CID 56996639) is [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate is CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(OC(=O)O)cc32)cc1.
What is the InChIKey of [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The InChIKey is VCMBTZIZTNCZFV-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-28(2)15-16-8-10-18(11-9-16)26-23(17-6-4-3-5-7-17)22-20-14-19(32-25(30)31)12-13-21(20)27-24(22)29/h3-14,22H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-23+.
What are the key properties of [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate has a molecular weight of 429.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate is sourced from PubChem (CID 56996639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).