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

C22H15ClN2O4 — CID 56999891

IUPAC[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(/C(=N/c1ccc(Cl)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C22H15ClN2O4/c23-14-6-8-15(9-7-14)24-20(13-4-2-1-3-5-13)19-17-12-16(29-22(27)28)10-11-18(17)25-21(19)26/h1-12,19H,(H,25,26)(H,27,28)/b24-20+
InChIKeyQGDCRHKNNFBONU-HIXSDJFHSA-N
MW406.83 g/mol
LogP5.25
Rot. Bonds4

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

[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate (PubChem CID 56999891) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
PubChem CID56999891
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(/C(=N/c1ccc(Cl)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C22H15ClN2O4/c23-14-6-8-15(9-7-14)24-20(13-4-2-1-3-5-13)19-17-12-16(29-22(27)28)10-11-18(17)25-21(19)26/h1-12,19H,(H,25,26)(H,27,28)/b24-20+
InChIKeyQGDCRHKNNFBONU-HIXSDJFHSA-N
XLogP5.25
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56996639
6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579
6-chloro-3-[N-(4-iodophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91458345
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
CID 57035067
4-[[(5,6-diethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 91002498
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
N-(2-aminoethyl)-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 91315699
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
3-(C,N-diphenylcarbonimidoyl)-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
CID 57063988
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 90920764

Frequently Asked Questions

What is the IUPAC name of [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The IUPAC name of [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate (CID 56999891) is [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(/C(=N/c1ccc(Cl)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
The InChIKey is QGDCRHKNNFBONU-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-14-6-8-15(9-7-14)24-20(13-4-2-1-3-5-13)19-17-12-16(29-22(27)28)10-11-18(17)25-21(19)26/h1-12,19H,(H,25,26)(H,27,28)/b24-20+.
What are the key properties of [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate?
[3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate has a molecular weight of 406.83 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate is sourced from PubChem (CID 56999891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).