2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide

C35H33N3O3 — CID 21156433

IUPAC2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C35H33N3O3/c1-24-17-18-30(25(2)19-24)37-35(41)32(22-28-23-36-31-16-10-9-15-29(28)31)38(33(39)20-26-11-5-3-6-12-26)34(40)21-27-13-7-4-8-14-27/h3-19,23,32,36H,20-22H2,1-2H3,(H,37,41)
InChIKeyFXKXGTNLAOXMFH-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.18
Rot. Bonds9

About 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide

2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide (PubChem CID 21156433) has the molecular formula C35H33N3O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
PubChem CID21156433
Molecular FormulaC35H33N3O3
Molecular Weight543.67 g/mol
Exact Mass543.25
IUPAC Name2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
SMILESCc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C35H33N3O3/c1-24-17-18-30(25(2)19-24)37-35(41)32(22-28-23-36-31-16-10-9-15-29(28)31)38(33(39)20-26-11-5-3-6-12-26)34(40)21-27-13-7-4-8-14-27/h3-19,23,32,36H,20-22H2,1-2H3,(H,37,41)
InChIKeyFXKXGTNLAOXMFH-UHFFFAOYSA-N
XLogP6.18
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8733084
N-[3-(1H-indol-3-yl)prop-1-en-2-yl]-2,4-dimethylaniline
CID 144941300
1-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)urea
CID 7616071
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2R)-N-(2,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 1104709
N-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109027527
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5111076
2-amino-3-(1H-indol-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 43841967
2-acetamido-N-(4-acetamido-3-methylphenyl)-3-(1H-indol-3-yl)propanamide
CID 46421755
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)-N-(2-methylphenyl)propanamide
CID 3110636

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide (CID 21156433) is 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide is Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c1.
What is the InChIKey of 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide?
The InChIKey is FXKXGTNLAOXMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O3/c1-24-17-18-30(25(2)19-24)37-35(41)32(22-28-23-36-31-16-10-9-15-29(28)31)38(33(39)20-26-11-5-3-6-12-26)34(40)21-27-13-7-4-8-14-27/h3-19,23,32,36H,20-22H2,1-2H3,(H,37,41).
What are the key properties of 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide?
2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide has a molecular weight of 543.67 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-phenylacetyl)amino]-N-(2,4-dimethylphenyl)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 21156433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).