N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide

C32H35N3O2 — CID 3468318

IUPACN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C32H35N3O2/c1-2-3-21-34(31(36)19-18-26-12-6-4-7-13-26)25-32(37)35(24-27-14-8-5-9-15-27)22-20-28-23-33-30-17-11-10-16-29(28)30/h4-19,23,33H,2-3,20-22,24-25H2,1H3
InChIKeyWAUWZBKHRNAQSZ-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.08
Rot. Bonds12

About N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide (PubChem CID 3468318) has the molecular formula C32H35N3O2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
PubChem CID3468318
Molecular FormulaC32H35N3O2
Molecular Weight493.65 g/mol
Exact Mass493.27
IUPAC NameN-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C32H35N3O2/c1-2-3-21-34(31(36)19-18-26-12-6-4-7-13-26)25-32(37)35(24-27-14-8-5-9-15-27)22-20-28-23-33-30-17-11-10-16-29(28)30/h4-19,23,33H,2-3,20-22,24-25H2,1H3
InChIKeyWAUWZBKHRNAQSZ-UHFFFAOYSA-N
XLogP6.08
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 5157043
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylpropanamide
CID 5096553
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylpropanamide
CID 4114319
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 4620400
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]pentanamide
CID 42695889
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
N-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]butanamide
CID 42772355
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylthiophene-2-carboxamide
CID 4609928
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 3457566
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 4621693
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5077282

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide (CID 3468318) is N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?
The InChIKey is WAUWZBKHRNAQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O2/c1-2-3-21-34(31(36)19-18-26-12-6-4-7-13-26)25-32(37)35(24-27-14-8-5-9-15-27)22-20-28-23-33-30-17-11-10-16-29(28)30/h4-19,23,33H,2-3,20-22,24-25H2,1H3.
What are the key properties of N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide has a molecular weight of 493.65 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide is sourced from PubChem (CID 3468318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).