[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate

C30H32N4O5 — CID 91500670

IUPAC[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC(=O)OC)ccc32)cc1
InChIInChI=1S/C30H32N4O5/c1-4-34(5-2)18-17-31-28(35)21-11-13-22(14-12-21)32-27(20-9-7-6-8-10-20)26-24-16-15-23(39-30(37)38-3)19-25(24)33-29(26)36/h6-16,19,26H,4-5,17-18H2,1-3H3,(H,31,35)(H,33,36)/b32-27+
InChIKeyHYJNXPBYGYRHBY-QVAGMWBUSA-N
MW528.61 g/mol
LogP4.76
Rot. Bonds10

About [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate

[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate (PubChem CID 91500670) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate
PubChem CID91500670
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate
SMILESCCN(CC)CCNC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC(=O)OC)ccc32)cc1
InChIInChI=1S/C30H32N4O5/c1-4-34(5-2)18-17-31-28(35)21-11-13-22(14-12-21)32-27(20-9-7-6-8-10-20)26-24-16-15-23(39-30(37)38-3)19-25(24)33-29(26)36/h6-16,19,26H,4-5,17-18H2,1-3H3,(H,31,35)(H,33,36)/b32-27+
InChIKeyHYJNXPBYGYRHBY-QVAGMWBUSA-N
XLogP4.76
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate?
The IUPAC name of [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate (CID 91500670) is [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate.
What is the SMILES notation for [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate?
The canonical SMILES for [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate is CCN(CC)CCNC(=O)c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(OC(=O)OC)ccc32)cc1.
What is the InChIKey of [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate?
The InChIKey is HYJNXPBYGYRHBY-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-4-34(5-2)18-17-31-28(35)21-11-13-22(14-12-21)32-27(20-9-7-6-8-10-20)26-24-16-15-23(39-30(37)38-3)19-25(24)33-29(26)36/h6-16,19,26H,4-5,17-18H2,1-3H3,(H,31,35)(H,33,36)/b32-27+.
What are the key properties of [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate?
[3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate has a molecular weight of 528.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl] methyl carbonate is sourced from PubChem (CID 91500670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).