3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide

C27H28N2O2 — CID 42777985

IUPAC3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
SMILESCCONC(=O)CC(Cc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2/c1-2-31-28-27(30)18-23(17-21-11-5-3-6-12-21)25-20-29(19-22-13-7-4-8-14-22)26-16-10-9-15-24(25)26/h3-16,20,23H,2,17-19H2,1H3,(H,28,30)
InChIKeyUNFOCQUCGIFPPJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.47
Rot. Bonds9

About 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide

3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide (PubChem CID 42777985) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
PubChem CID42777985
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide
SMILESCCONC(=O)CC(Cc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2/c1-2-31-28-27(30)18-23(17-21-11-5-3-6-12-21)25-20-29(19-22-13-7-4-8-14-22)26-16-10-9-15-24(25)26/h3-16,20,23H,2,17-19H2,1H3,(H,28,30)
InChIKeyUNFOCQUCGIFPPJ-UHFFFAOYSA-N
XLogP5.47
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylindol-3-yl)-4-phenyl-N-propan-2-ylbutanamide
CID 42777986
N-benzyl-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenylbutanamide
CID 83285109
3-(1-benzylindol-3-yl)-N-(3-methoxypropyl)-4-phenylbutanamide
CID 42774882
3-(1-benzylindol-3-yl)-N-(furan-2-ylmethyl)-4-phenylbutanamide
CID 3986861
3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-4-phenyl-N-(2-pyridin-2-ylethyl)butanamide
CID 83285095
3-(1-benzylindol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 42774873
methyl (4S)-4-(1-benzylindol-3-yl)-2-oxo-4-phenylbutanoate
CID 134944904
3-(1-methylindol-3-yl)-4-phenyl-N-(1-phenylethyl)butanamide
CID 4286910
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
N-benzyl-3-(1-benzylindol-3-yl)-4,4-dimethylpentanamide
CID 83279529
(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98524903
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide?
The IUPAC name of 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide (CID 42777985) is 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide?
The canonical SMILES for 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide is CCONC(=O)CC(Cc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide?
The InChIKey is UNFOCQUCGIFPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-31-28-27(30)18-23(17-21-11-5-3-6-12-21)25-20-29(19-22-13-7-4-8-14-22)26-16-10-9-15-24(25)26/h3-16,20,23H,2,17-19H2,1H3,(H,28,30).
What are the key properties of 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide?
3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide has a molecular weight of 412.53 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-N-ethoxy-4-phenylbutanamide is sourced from PubChem (CID 42777985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).