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

C22H19ClFN3O2 — CID 66831838

IUPACN-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCn1cc(CCNC(=O)c2cc(Cc3cccc(F)c3)on2)c2cc(Cl)ccc21
InChIInChI=1S/C22H19ClFN3O2/c1-27-13-15(19-11-16(23)5-6-21(19)27)7-8-25-22(28)20-12-18(29-26-20)10-14-3-2-4-17(24)9-14/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,28)
InChIKeyHOJAQQUGJDQIGH-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.52
Rot. Bonds6

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

N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 66831838) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID66831838
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC NameN-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCn1cc(CCNC(=O)c2cc(Cc3cccc(F)c3)on2)c2cc(Cl)ccc21
InChIInChI=1S/C22H19ClFN3O2/c1-27-13-15(19-11-16(23)5-6-21(19)27)7-8-25-22(28)20-12-18(29-26-20)10-14-3-2-4-17(24)9-14/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,28)
InChIKeyHOJAQQUGJDQIGH-UHFFFAOYSA-N
XLogP4.52
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801030
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
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-oxazol-5-yl)-2-oxoacetamide
CID 23397126
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
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736090
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-(4-fluorophenyl)ethyl]indol-1-yl]-N-hydroxyhexanamide
CID 141736091
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]indol-1-yl]-N-hydroxyheptanamide
CID 141736095
N-(2-(1H-indol-1-yl)ethyl)-3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide
CID 3243186
3-(2-chlorophenyl)-5-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 4230873
5-(3-chlorophenyl)-N-3-pyridinyl-3-isoxazolecarboxamide
CID 15988901
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 56670439

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide (CID 66831838) is N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is Cn1cc(CCNC(=O)c2cc(Cc3cccc(F)c3)on2)c2cc(Cl)ccc21.
What is the InChIKey of N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HOJAQQUGJDQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-27-13-15(19-11-16(23)5-6-21(19)27)7-8-25-22(28)20-12-18(29-26-20)10-14-3-2-4-17(24)9-14/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,28).
What are the key properties of N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide?
N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 411.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1-methylindol-3-yl)ethyl]-5-[(3-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66831838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).