methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate

C20H18FNO3 — CID 146168158

IUPACmethyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2)C2N(C(C)=O)c3ccccc3C21C
InChIInChI=1S/C20H18FNO3/c1-12(23)22-16-10-5-4-9-15(16)19(2)17(22)20(19,18(24)25-3)13-7-6-8-14(21)11-13/h4-11,17H,1-3H3
InChIKeyLOSWCFAHTZLALP-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.94
Rot. Bonds2

About methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate

methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate (PubChem CID 146168158) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate
PubChem CID146168158
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2)C2N(C(C)=O)c3ccccc3C21C
InChIInChI=1S/C20H18FNO3/c1-12(23)22-16-10-5-4-9-15(16)19(2)17(22)20(19,18(24)25-3)13-7-6-8-14(21)11-13/h4-11,17H,1-3H3
InChIKeyLOSWCFAHTZLALP-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxo-3-indolinecarboxylate
CID 23723129
Ethyl 3-benzyl-1-[3-(dimethylamino)propyl]-2-oxoindole-3-carboxylate
CID 4608942
methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 21628860
methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 162912100
tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate
CID 134958309
diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
CID 134961886
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(2-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965107
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-3-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965110
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966090
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966304
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-4-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966305
Methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 146168161

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate?
The IUPAC name of methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate (CID 146168158) is methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate is COC(=O)C1(c2cccc(F)c2)C2N(C(C)=O)c3ccccc3C21C.
What is the InChIKey of methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate?
The InChIKey is LOSWCFAHTZLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-12(23)22-16-10-5-4-9-15(16)19(2)17(22)20(19,18(24)25-3)13-7-6-8-14(21)11-13/h4-11,17H,1-3H3.
What are the key properties of methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate?
methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate is sourced from PubChem (CID 146168158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).