2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide

C23H14F3N5O3 — CID 162556853

IUPAC2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide
SMILESN#Cc1cc(OC(F)(F)F)cc(C2=NC(c3ccc4[nH]c5c(c4c3)CCC5CC(=O)N=O)=N2)c1
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)34-15-6-11(10-27)5-14(7-15)22-29-21(30-22)13-2-4-18-17(8-13)16-3-1-12(20(16)28-18)9-19(32)31-33/h2,4-8,12,28H,1,3,9H2
InChIKeyJDECMMPJRUBCNX-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.86
Rot. Bonds5

About 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide

2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide (PubChem CID 162556853) has the molecular formula C23H14F3N5O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide.

Molecular Properties

Compound Name2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide
PubChem CID162556853
Molecular FormulaC23H14F3N5O3
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Name2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide
SMILESN#Cc1cc(OC(F)(F)F)cc(C2=NC(c3ccc4[nH]c5c(c4c3)CCC5CC(=O)N=O)=N2)c1
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)34-15-6-11(10-27)5-14(7-15)22-29-21(30-22)13-2-4-18-17(8-13)16-3-1-12(20(16)28-18)9-19(32)31-33/h2,4-8,12,28H,1,3,9H2
InChIKeyJDECMMPJRUBCNX-UHFFFAOYSA-N
XLogP4.86
TPSA120.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[5-[3-amino-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 89174896
2-[7-[5-[3-pyridin-2-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 68553906
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 137385078
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
2-[(3S)-6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68772399
ethyl 2-[7-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653863
2-[(3S)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 44624067
2-[(3R)-7-[2-[4-cyclopentyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 168764667
ethyl 2-[7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 86653864
[2-[7-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl] 2-[7-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
CID 90891944
2-[7-[5-[3-(2-methyl-4-pyridinyl)-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,4,6,7-hexahydrocyclopenta[b]indol-3-yl]acetic acid
CID 70997852

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide?
The IUPAC name of 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide (CID 162556853) is 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide.
What is the SMILES notation for 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide?
The canonical SMILES for 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide is N#Cc1cc(OC(F)(F)F)cc(C2=NC(c3ccc4[nH]c5c(c4c3)CCC5CC(=O)N=O)=N2)c1.
What is the InChIKey of 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide?
The InChIKey is JDECMMPJRUBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3/c24-23(25,26)34-15-6-11(10-27)5-14(7-15)22-29-21(30-22)13-2-4-18-17(8-13)16-3-1-12(20(16)28-18)9-19(32)31-33/h2,4-8,12,28H,1,3,9H2.
What are the key properties of 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide?
2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide has a molecular weight of 465.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[3-cyano-5-(trifluoromethoxy)phenyl]-1,3-diazet-2-yl]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]-N-oxoacetamide is sourced from PubChem (CID 162556853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).