3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide

C28H28N2O3 — CID 42801311

IUPAC3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
SMILESCCn1cc(C(CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C28H28N2O3/c1-2-30-18-24(22-10-6-7-11-25(22)30)23(21-12-13-26-27(16-21)33-19-32-26)17-28(31)29-15-14-20-8-4-3-5-9-20/h3-13,16,18,23H,2,14-15,17,19H2,1H3,(H,29,31)
InChIKeyODSVJFLODGCCSS-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.27
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide

3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide (PubChem CID 42801311) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
PubChem CID42801311
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
SMILESCCn1cc(C(CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C28H28N2O3/c1-2-30-18-24(22-10-6-7-11-25(22)30)23(21-12-13-26-27(16-21)33-19-32-26)17-28(31)29-15-14-20-8-4-3-5-9-20/h3-13,16,18,23H,2,14-15,17,19H2,1H3,(H,29,31)
InChIKeyODSVJFLODGCCSS-UHFFFAOYSA-N
XLogP5.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
CID 93119964
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)propanamide
CID 93119937
(3S)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-3-yl)propanamide
CID 93122532
(3R)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propan-1-one
CID 98425726
3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 45226577
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethylindol-3-yl)sulfanylacetamide
CID 5070966
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(1-ethylindol-3-yl)-3-(4-methylphenyl)propanamide
CID 93119883
3-(1-methylindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 42774761
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 92917262
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 93122604
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122572

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide (CID 42801311) is 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide is CCn1cc(C(CC(=O)NCCc2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is ODSVJFLODGCCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-2-30-18-24(22-10-6-7-11-25(22)30)23(21-12-13-26-27(16-21)33-19-32-26)17-28(31)29-15-14-20-8-4-3-5-9-20/h3-13,16,18,23H,2,14-15,17,19H2,1H3,(H,29,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide?
3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 440.54 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 42801311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).