methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

C26H25ClN2O3 — CID 10939283

IUPACmethyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C26H25ClN2O3/c1-16-4-3-5-23(24(16)18-6-9-21(27)10-7-18)25(30)29-22-11-8-19-12-17(13-20(19)14-22)15-28-26(31)32-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHAQSIEIEPKZOHT-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.64
Rot. Bonds5

About methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate

methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (PubChem CID 10939283) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
PubChem CID10939283
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Namemethyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C26H25ClN2O3/c1-16-4-3-5-23(24(16)18-6-9-21(27)10-7-18)25(30)29-22-11-8-19-12-17(13-20(19)14-22)15-28-26(31)32-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyHAQSIEIEPKZOHT-UHFFFAOYSA-N
XLogP5.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate (CID 10939283) is methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is COC(=O)NCC1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
The InChIKey is HAQSIEIEPKZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-16-4-3-5-23(24(16)18-6-9-21(27)10-7-18)25(30)29-22-11-8-19-12-17(13-20(19)14-22)15-28-26(31)32-2/h3-11,14,17H,12-13,15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate?
methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate has a molecular weight of 448.95 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[2-(4-chlorophenyl)-3-methylbenzoyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamate is sourced from PubChem (CID 10939283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).