6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

C28H30ClN3O — CID 90691181

IUPAC6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(C)N(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1)C(C)C
InChIInChI=1S/C28H30ClN3O/c1-18(2)32(19(3)4)17-20-10-13-23(14-11-20)30-27(21-8-6-5-7-9-21)26-24-15-12-22(29)16-25(24)31-28(26)33/h5-16,18-19,26H,17H2,1-4H3,(H,31,33)/b30-27+
InChIKeyORVHLNVXSBHVMO-KDJFERLWSA-N
MW460.02 g/mol
LogP6.82
Rot. Bonds7

About 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 90691181) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
PubChem CID90691181
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
SMILESCC(C)N(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1)C(C)C
InChIInChI=1S/C28H30ClN3O/c1-18(2)32(19(3)4)17-20-10-13-23(14-11-20)30-27(21-8-6-5-7-9-21)26-24-15-12-22(29)16-25(24)31-28(26)33/h5-16,18-19,26H,17H2,1-4H3,(H,31,33)/b30-27+
InChIKeyORVHLNVXSBHVMO-KDJFERLWSA-N
XLogP6.82
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036
6-chloro-3-[N-(4-iodophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91458345
3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91495589
N-(2-aminoethyl)-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 91315699
5-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-4-methylpent-2-ynamide
CID 123313143
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103
4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 90948774
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
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 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (CID 90691181) is 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is CC(C)N(Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(Cl)ccc32)cc1)C(C)C.
What is the InChIKey of 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
The InChIKey is ORVHLNVXSBHVMO-KDJFERLWSA-N. The full InChI is InChI=1S/C28H30ClN3O/c1-18(2)32(19(3)4)17-20-10-13-23(14-11-20)30-27(21-8-6-5-7-9-21)26-24-15-12-22(29)16-25(24)31-28(26)33/h5-16,18-19,26H,17H2,1-4H3,(H,31,33)/b30-27+.
What are the key properties of 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 460.02 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90691181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).