[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate

C32H35N3O6 — CID 134214914

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1OC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCOCC1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)33-26-11-9-23(22-7-5-4-6-8-22)20-28(26)40-30(37)24-10-12-27-25(19-24)21-29(36)35(27)14-13-34-15-17-39-18-16-34/h4-12,19-20H,13-18,21H2,1-3H3,(H,33,38)
InChIKeyTULBSRPBMXZNKA-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.14
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate (PubChem CID 134214914) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate
PubChem CID134214914
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1OC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCOCC1
InChIInChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)33-26-11-9-23(22-7-5-4-6-8-22)20-28(26)40-30(37)24-10-12-27-25(19-24)21-29(36)35(27)14-13-34-15-17-39-18-16-34/h4-12,19-20H,13-18,21H2,1-3H3,(H,33,38)
InChIKeyTULBSRPBMXZNKA-UHFFFAOYSA-N
XLogP5.14
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate (CID 134214914) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1OC(=O)c1ccc2c(c1)CC(=O)N2CCN1CCOCC1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate?
The InChIKey is TULBSRPBMXZNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-32(2,3)41-31(38)33-26-11-9-23(22-7-5-4-6-8-22)20-28(26)40-30(37)24-10-12-27-25(19-24)21-29(36)35(27)14-13-34-15-17-39-18-16-34/h4-12,19-20H,13-18,21H2,1-3H3,(H,33,38).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl] 1-(2-morpholin-4-ylethyl)-2-oxo-3H-indole-5-carboxylate is sourced from PubChem (CID 134214914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).