benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate

C20H19NO2 — CID 87999035

IUPACbenzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate
SMILESC#Cc1ccc2c(c1)C(CNC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H19NO2/c1-2-15-8-9-17-10-11-18(19(17)12-15)13-21-20(22)23-14-16-6-4-3-5-7-16/h1,3-9,12,18H,10-11,13-14H2,(H,21,22)
InChIKeyXEWSHWQMZMNSLI-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.62
Rot. Bonds4

About benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate

benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate (PubChem CID 87999035) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate
PubChem CID87999035
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namebenzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate
SMILESC#Cc1ccc2c(c1)C(CNC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H19NO2/c1-2-15-8-9-17-10-11-18(19(17)12-15)13-21-20(22)23-14-16-6-4-3-5-7-16/h1,3-9,12,18H,10-11,13-14H2,(H,21,22)
InChIKeyXEWSHWQMZMNSLI-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate 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

benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
benzyl N-[[(1R)-6-benzylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 68836172
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
CID 71243330
benzyl N-(oxetan-3-ylmethyl)carbamate
CID 155920910
benzyl N-[[(1R,3S)-3-hydroxycyclopentyl]methyl]carbamate
CID 124634239
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097
benzyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 130580965
benzyl N-[6-(phenylmethoxycarbonylcarbamoyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]carbamate
CID 134590853
benzyl N-[[1-(trifluoromethyl)piperidin-2-yl]methyl]carbamate
CID 71648853

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate (CID 87999035) is benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate is C#Cc1ccc2c(c1)C(CNC(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate?
The InChIKey is XEWSHWQMZMNSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-15-8-9-17-10-11-18(19(17)12-15)13-21-20(22)23-14-16-6-4-3-5-7-16/h1,3-9,12,18H,10-11,13-14H2,(H,21,22).
What are the key properties of benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate?
benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate has a molecular weight of 305.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6-ethynyl-2,3-dihydro-1H-inden-1-yl)methyl]carbamate is sourced from PubChem (CID 87999035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).