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

C36H34N4O3 — CID 98309458

IUPAC2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1
InChIInChI=1S/C36H34N4O3/c1-26(28-12-4-2-5-13-28)38-36(41)34-25-42-35(39-34)24-40(20-19-29-22-37-33-18-9-8-17-32(29)33)23-27-11-10-16-31(21-27)43-30-14-6-3-7-15-30/h2-18,21-22,25-26,37H,19-20,23-24H2,1H3,(H,38,41)/t26-/m1/s1
InChIKeyQMDLAOJTDPYMTO-AREMUKBSSA-N
MW570.69 g/mol
LogP7.68
Rot. Bonds12

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

2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98309458) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
PubChem CID98309458
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1
InChIInChI=1S/C36H34N4O3/c1-26(28-12-4-2-5-13-28)38-36(41)34-25-42-35(39-34)24-40(20-19-29-22-37-33-18-9-8-17-32(29)33)23-27-11-10-16-31(21-27)43-30-14-6-3-7-15-30/h2-18,21-22,25-26,37H,19-20,23-24H2,1H3,(H,38,41)/t26-/m1/s1
InChIKeyQMDLAOJTDPYMTO-AREMUKBSSA-N
XLogP7.68
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,5-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42832115
2-[[(3-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158014
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
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-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42833530
2-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155582
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
2-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158022
[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832134
2-[[1,3-benzodioxol-5-ylmethyl-[(3-methylphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93156241
2-[[furan-2-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829521
2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829523

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide (CID 98309458) is 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide is C[C@@H](NC(=O)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(Oc3ccccc3)c2)n1)c1ccccc1.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QMDLAOJTDPYMTO-AREMUKBSSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-26(28-12-4-2-5-13-28)38-36(41)34-25-42-35(39-34)24-40(20-19-29-22-37-33-18-9-8-17-32(29)33)23-27-11-10-16-31(21-27)43-30-14-6-3-7-15-30/h2-18,21-22,25-26,37H,19-20,23-24H2,1H3,(H,38,41)/t26-/m1/s1.
What are the key properties of 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide?
2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).