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

C27H30FN5O2 — CID 42832134

IUPAC[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C27H30FN5O2/c1-31-11-13-33(14-12-31)27(34)25-19-35-26(30-25)18-32(17-20-5-4-6-22(28)15-20)10-9-21-16-29-24-8-3-2-7-23(21)24/h2-8,15-16,19,29H,9-14,17-18H2,1H3
InChIKeyQEBNMEQFYZQLEG-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.93
Rot. Bonds8

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

[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42832134) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42832134
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C27H30FN5O2/c1-31-11-13-33(14-12-31)27(34)25-19-35-26(30-25)18-32(17-20-5-4-6-22(28)15-20)10-9-21-16-29-24-8-3-2-7-23(21)24/h2-8,15-16,19,29H,9-14,17-18H2,1H3
InChIKeyQEBNMEQFYZQLEG-UHFFFAOYSA-N
XLogP3.93
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
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
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
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
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
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-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42681143
2-[[2-(1H-indol-3-yl)ethyl-[(3-phenoxyphenyl)methyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98309458
N-cyclopropyl-2-[[furan-3-ylmethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833753
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46000428
N-[(4-fluorophenyl)methyl]-2-[[2-(1H-indol-3-yl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833750

Frequently Asked Questions

What is the IUPAC name of [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42832134) is [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2coc(CN(CCc3c[nH]c4ccccc34)Cc3cccc(F)c3)n2)CC1.
What is the InChIKey of [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QEBNMEQFYZQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-31-11-13-33(14-12-31)27(34)25-19-35-26(30-25)18-32(17-20-5-4-6-22(28)15-20)10-9-21-16-29-24-8-3-2-7-23(21)24/h2-8,15-16,19,29H,9-14,17-18H2,1H3.
What are the key properties of [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 475.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42832134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).