[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C28H30F3N5O2 — CID 42831402

IUPAC[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-34-12-14-36(15-13-34)27(37)25-19-38-26(33-25)18-35(17-21-6-2-4-8-23(21)28(29,30)31)11-10-20-16-32-24-9-5-3-7-22(20)24/h2-9,16,19,32H,10-15,17-18H2,1H3
InChIKeyBPWDKADHNMPWLH-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.81
Rot. Bonds8

About [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42831402) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42831402
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C28H30F3N5O2/c1-34-12-14-36(15-13-34)27(37)25-19-38-26(33-25)18-35(17-21-6-2-4-8-23(21)28(29,30)31)11-10-20-16-32-24-9-5-3-7-22(20)24/h2-9,16,19,32H,10-15,17-18H2,1H3
InChIKeyBPWDKADHNMPWLH-UHFFFAOYSA-N
XLogP4.81
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832134
1-[4-[2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46001214
2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 142579570
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
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42831420
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000428
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
2-[[(2-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833048
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-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156737

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42831402) is [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3C(F)(F)F)n2)CC1.
What is the InChIKey of [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BPWDKADHNMPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-34-12-14-36(15-13-34)27(37)25-19-38-26(33-25)18-35(17-21-6-2-4-8-23(21)28(29,30)31)11-10-20-16-32-24-9-5-3-7-22(20)24/h2-9,16,19,32H,10-15,17-18H2,1H3.
What are the key properties of [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 525.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42831402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).