2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

C32H34N4O2 — CID 42832115

IUPAC2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NC(C)c3ccccc3)co2)c1
InChIInChI=1S/C32H34N4O2/c1-22-13-14-23(2)27(17-22)19-36(16-15-26-18-33-29-12-8-7-11-28(26)29)20-31-35-30(21-38-31)32(37)34-24(3)25-9-5-4-6-10-25/h4-14,17-18,21,24,33H,15-16,19-20H2,1-3H3,(H,34,37)
InChIKeyOZYHTZUKERXTGD-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.51
Rot. Bonds10

About 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide

2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42832115) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
PubChem CID42832115
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NC(C)c3ccccc3)co2)c1
InChIInChI=1S/C32H34N4O2/c1-22-13-14-23(2)27(17-22)19-36(16-15-26-18-33-29-12-8-7-11-28(26)29)20-31-35-30(21-38-31)32(37)34-24(3)25-9-5-4-6-10-25/h4-14,17-18,21,24,33H,15-16,19-20H2,1-3H3,(H,34,37)
InChIKeyOZYHTZUKERXTGD-UHFFFAOYSA-N
XLogP6.51
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98309458
2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829523
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
N-[(2R)-butan-2-yl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157211
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
2-[[benzyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(2S)-butan-2-yl]-1,3-oxazole-4-carboxamide
CID 93157238
N-[2-(dimethylamino)ethyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833751
2-[[furan-2-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829521
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
2-[[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46147461
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000428
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide (CID 42832115) is 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NC(C)c3ccccc3)co2)c1.
What is the InChIKey of 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is OZYHTZUKERXTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-22-13-14-23(2)27(17-22)19-36(16-15-26-18-33-29-12-8-7-11-28(26)29)20-31-35-30(21-38-31)32(37)34-24(3)25-9-5-4-6-10-25/h4-14,17-18,21,24,33H,15-16,19-20H2,1-3H3,(H,34,37).
What are the key properties of 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide?
2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42832115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).