ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate

C29H31NO4 — CID 101176422

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2C1
InChIInChI=1S/C29H31NO4/c1-5-33-26(31)29(30-27(32)34-28(2,3)4)18-22-16-24(20-12-8-6-9-13-20)25(17-23(22)19-29)21-14-10-7-11-15-21/h6-17H,5,18-19H2,1-4H3,(H,30,32)
InChIKeySCMITAWEPVKBAN-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.95
Rot. Bonds5

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate (PubChem CID 101176422) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
PubChem CID101176422
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2C1
InChIInChI=1S/C29H31NO4/c1-5-33-26(31)29(30-27(32)34-28(2,3)4)18-22-16-24(20-12-8-6-9-13-20)25(17-23(22)19-29)21-14-10-7-11-15-21/h6-17H,5,18-19H2,1-4H3,(H,30,32)
InChIKeySCMITAWEPVKBAN-UHFFFAOYSA-N
XLogP5.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 11259520
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
ethyl 7-acetamido-14,21-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),10,12,15,17,19-octaene-7-carboxylate
CID 101344531
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 24729717
methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
CID 12986070
ethyl 2-acetamido-5,6-dimethylidene-1,3-dihydroindene-2-carboxylate
CID 101355139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate (CID 101176422) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(NC(=O)OC(C)(C)C)Cc2cc(-c3ccccc3)c(-c3ccccc3)cc2C1.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate?
The InChIKey is SCMITAWEPVKBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-33-26(31)29(30-27(32)34-28(2,3)4)18-22-16-24(20-12-8-6-9-13-20)25(17-23(22)19-29)21-14-10-7-11-15-21/h6-17H,5,18-19H2,1-4H3,(H,30,32).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 101176422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).