[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate

C22H22N2O4 — CID 132534514

IUPAC[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H22N2O4/c1-27-22(26)28-14-8-7-13-24(16-17-9-3-2-4-10-17)21(25)20-15-18-11-5-6-12-19(18)23-20/h2-12,15,23H,13-14,16H2,1H3/b8-7+
InChIKeyFKFWWLVVVFVIGC-BQYQJAHWSA-N
MW378.43 g/mol
LogP4.15
Rot. Bonds7

About [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate

[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate (PubChem CID 132534514) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate
PubChem CID132534514
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C22H22N2O4/c1-27-22(26)28-14-8-7-13-24(16-17-9-3-2-4-10-17)21(25)20-15-18-11-5-6-12-19(18)23-20/h2-12,15,23H,13-14,16H2,1H3/b8-7+
InChIKeyFKFWWLVVVFVIGC-BQYQJAHWSA-N
XLogP4.15
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate 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

[(E)-4-[benzyl-[(5-bromo-1H-indol-2-yl)methyl]amino]but-2-enyl] methyl carbonate
CID 73212000
N-benzyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 113207051
N-ethyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 51190000
N-benzyl-5-fluoro-N-(2-methoxyethyl)-1H-indole-2-carboxamide
CID 39999780
[(E)-4-[benzyl-[(3-hydroxy-4-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135075238
2-[1H-indole-2-carbonyl(prop-2-enyl)amino]acetic acid
CID 79262806
3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 122146155
N-ethyl-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 43421005
N-(2-amino-2-oxoethyl)-N-ethyl-1H-indole-2-carboxamide
CID 103103798
N-[(3-methoxyphenyl)methyl]-N-methyl-1H-indole-2-carboxamide
CID 29217686
[(E)-4-[benzyl-[(3-hydroxy-2-methoxyphenyl)methyl]amino]but-2-enyl] methyl carbonate
CID 135074749
N-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-N-prop-2-enyl-1H-indole-2-carboxamide
CID 4976318

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate?
The IUPAC name of [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate (CID 132534514) is [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate is COC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate?
The InChIKey is FKFWWLVVVFVIGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-22(26)28-14-8-7-13-24(16-17-9-3-2-4-10-17)21(25)20-15-18-11-5-6-12-19(18)23-20/h2-12,15,23H,13-14,16H2,1H3/b8-7+.
What are the key properties of [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate?
[(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate has a molecular weight of 378.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl(1H-indole-2-carbonyl)amino]but-2-enyl] methyl carbonate is sourced from PubChem (CID 132534514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).