N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

C21H17ClFN3O2 — CID 66832111

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc(Cc2cccc(F)c2)on1
InChIInChI=1S/C21H17ClFN3O2/c22-15-4-5-19-18(10-15)14(12-25-19)6-7-24-21(27)20-11-17(28-26-20)9-13-2-1-3-16(23)8-13/h1-5,8,10-12,25H,6-7,9H2,(H,24,27)
InChIKeyNCHQAYTVFNWHAX-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.51
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 66832111) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID66832111
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc(Cc2cccc(F)c2)on1
InChIInChI=1S/C21H17ClFN3O2/c22-15-4-5-19-18(10-15)14(12-25-19)6-7-24-21(27)20-11-17(28-26-20)9-13-2-1-3-16(23)8-13/h1-5,8,10-12,25H,6-7,9H2,(H,24,27)
InChIKeyNCHQAYTVFNWHAX-UHFFFAOYSA-N
XLogP4.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801095
N-(2-chloropyridin-3-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 3586460
methyl N-[(10R,14S)-14-[[5-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 71263010
N-(2-(1H-indol-1-yl)ethyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide
CID 3243186
2-(5-chloro-1H-indol-3-yl)-N-[(3-hydroxyphenyl)methyl]-2-oxoacetamide
CID 10735086
5-(3-chlorophenyl)-N-3-pyridinyl-3-isoxazolecarboxamide
CID 15988901
1-pyridin-2-yl-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190015
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(3,5-dimethylisoxazol-4-yl)phenyl)methanone
CID 46880813
4-(6-fluoro-1H-indol-3-yl)-3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164609148
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3,5-dimethyl-1,2-oxazole;hydrochloride
CID 168282108
5-(2-Chloro-phenyl)-isoxazole-3-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 1093875
N-(5,6-difluoro-1H-indol-3-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162444689

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (CID 66832111) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc(Cc2cccc(F)c2)on1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NCHQAYTVFNWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-15-4-5-19-18(10-15)14(12-25-19)6-7-24-21(27)20-11-17(28-26-20)9-13-2-1-3-16(23)8-13/h1-5,8,10-12,25H,6-7,9H2,(H,24,27).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66832111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).