methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate

C17H14FNO3S — CID 146168161

IUPACmethyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)C1(c2ccsc2)C2c3cc(F)ccc3N(C(C)=O)C21
InChIInChI=1S/C17H14FNO3S/c1-9(20)19-13-4-3-11(18)7-12(13)14-15(19)17(14,16(21)22-2)10-5-6-23-8-10/h3-8,14-15H,1-2H3
InChIKeyJSKYUBLNJPRLSE-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.83
Rot. Bonds2

About methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate

methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (PubChem CID 146168161) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
PubChem CID146168161
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Namemethyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
SMILESCOC(=O)C1(c2ccsc2)C2c3cc(F)ccc3N(C(C)=O)C21
InChIInChI=1S/C17H14FNO3S/c1-9(20)19-13-4-3-11(18)7-12(13)14-15(19)17(14,16(21)22-2)10-5-6-23-8-10/h3-8,14-15H,1-2H3
InChIKeyJSKYUBLNJPRLSE-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The IUPAC name of methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate (CID 146168161) is methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is COC(=O)C1(c2ccsc2)C2c3cc(F)ccc3N(C(C)=O)C21.
What is the InChIKey of methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
The InChIKey is JSKYUBLNJPRLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-9(20)19-13-4-3-11(18)7-12(13)14-15(19)17(14,16(21)22-2)10-5-6-23-8-10/h3-8,14-15H,1-2H3.
What are the key properties of methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate?
methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-fluoro-1-thiophen-3-yl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate is sourced from PubChem (CID 146168161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).