3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid

C25H23N3O3 — CID 90871892

IUPAC3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
SMILESCN(C)Cc1cccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C25H23N3O3/c1-28(2)15-16-7-6-10-19(13-16)26-23(17-8-4-3-5-9-17)22-20-12-11-18(25(30)31)14-21(20)27-24(22)29/h3-14,22H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-23+
InChIKeyUWDGYCLAOJRNCN-WNAAXNPUSA-N
MW413.48 g/mol
LogP4.30
Rot. Bonds6

About 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid

3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid (PubChem CID 90871892) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
PubChem CID90871892
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
SMILESCN(C)Cc1cccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C25H23N3O3/c1-28(2)15-16-7-6-10-19(13-16)26-23(17-8-4-3-5-9-17)22-20-12-11-18(25(30)31)14-21(20)27-24(22)29/h3-14,22H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-23+
InChIKeyUWDGYCLAOJRNCN-WNAAXNPUSA-N
XLogP4.30
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[3-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90920074
methyl 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91212830
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
methyl 3-[N-[3-cyano-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90844577
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91195755
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
3-[N-[1-[4-(dimethylamino)-4-oxobutanoyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 123663170
5-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-4-methylpent-2-ynamide
CID 123313143

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid (CID 90871892) is 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid is CN(C)Cc1cccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?
The InChIKey is UWDGYCLAOJRNCN-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-28(2)15-16-7-6-10-19(13-16)26-23(17-8-4-3-5-9-17)22-20-12-11-18(25(30)31)14-21(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-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid?
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 90871892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).