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

C22H19ClFN3O3 — CID 66831890

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(Cc2cc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)no2)c1F
InChIInChI=1S/C22H19ClFN3O3/c1-29-20-4-2-3-13(21(20)24)9-16-11-19(27-30-16)22(28)25-8-7-14-12-26-18-6-5-15(23)10-17(14)18/h2-6,10-12,26H,7-9H2,1H3,(H,25,28)
InChIKeyBZRWXHKYOTXAQN-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.52
Rot. Bonds7

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

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 66831890) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID66831890
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(Cc2cc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)no2)c1F
InChIInChI=1S/C22H19ClFN3O3/c1-29-20-4-2-3-13(21(20)24)9-16-11-19(27-30-16)22(28)25-8-7-14-12-26-18-6-5-15(23)10-17(14)18/h2-6,10-12,26H,7-9H2,1H3,(H,25,28)
InChIKeyBZRWXHKYOTXAQN-UHFFFAOYSA-N
XLogP4.52
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 66831763
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2,5-difluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 66832117
5-[[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-difluorophenyl]methyl]-1,2-oxazole-3-carboxamide
CID 142789147
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(2-fluorophenyl)methyl]benzamide
CID 86699424
5-chloro-2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 2988910
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 39309401
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
5-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 166231909
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-fluoro-4-[(3-fluorophenyl)methyl]benzamide
CID 67974093

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 66831890) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is COc1cccc(Cc2cc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)no2)c1F.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BZRWXHKYOTXAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-29-20-4-2-3-13(21(20)24)9-16-11-19(27-30-16)22(28)25-8-7-14-12-26-18-6-5-15(23)10-17(14)18/h2-6,10-12,26H,7-9H2,1H3,(H,25,28).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2-fluoro-3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66831890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).