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

C21H16ClF2N3O2 — CID 142789147

IUPAC5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(Cc2cc(F)cc(CCc3c[nH]c4ccc(Cl)cc34)c2F)on1
InChIInChI=1S/C21H16ClF2N3O2/c22-14-3-4-18-17(8-14)12(10-26-18)2-1-11-5-15(23)6-13(20(11)24)7-16-9-19(21(25)28)27-29-16/h3-6,8-10,26H,1-2,7H2,(H2,25,28)
InChIKeyCZDNHQINOGYCIZ-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.56
Rot. Bonds6

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

5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 142789147) has the molecular formula C21H16ClF2N3O2 and a molecular weight of 415.83 g/mol. Its IUPAC name is 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID142789147
Molecular FormulaC21H16ClF2N3O2
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1cc(Cc2cc(F)cc(CCc3c[nH]c4ccc(Cl)cc34)c2F)on1
InChIInChI=1S/C21H16ClF2N3O2/c22-14-3-4-18-17(8-14)12(10-26-18)2-1-11-5-15(23)6-13(20(11)24)7-16-9-19(21(25)28)27-29-16/h3-6,8-10,26H,1-2,7H2,(H2,25,28)
InChIKeyCZDNHQINOGYCIZ-UHFFFAOYSA-N
XLogP4.56
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide (CID 142789147) is 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide is NC(=O)c1cc(Cc2cc(F)cc(CCc3c[nH]c4ccc(Cl)cc34)c2F)on1.
What is the InChIKey of 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is CZDNHQINOGYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2/c22-14-3-4-18-17(8-14)12(10-26-18)2-1-11-5-15(23)6-13(20(11)24)7-16-9-19(21(25)28)27-29-16/h3-6,8-10,26H,1-2,7H2,(H2,25,28).
What are the key properties of 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide?
5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 415.83 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142789147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).