ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

C20H17ClFNO3 — CID 59051634

IUPACethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@]1(F)[C@@H](c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17ClFNO3/c1-3-26-18(25)20(22)16(12-8-10-13(21)11-9-12)19(20)14-6-4-5-7-15(14)23(2)17(19)24/h4-11,16H,3H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeySUGAMFJLYUDYNK-PWIZWCRZSA-N
MW373.81 g/mol
LogP3.62
Rot. Bonds3

About ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate

ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (PubChem CID 59051634) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
PubChem CID59051634
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Nameethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
SMILESCCOC(=O)[C@]1(F)[C@@H](c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H17ClFNO3/c1-3-26-18(25)20(22)16(12-8-10-13(21)11-9-12)19(20)14-6-4-5-7-15(14)23(2)17(19)24/h4-11,16H,3H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeySUGAMFJLYUDYNK-PWIZWCRZSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate (CID 59051634) is ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is CCOC(=O)[C@]1(F)[C@@H](c2ccc(Cl)cc2)[C@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
The InChIKey is SUGAMFJLYUDYNK-PWIZWCRZSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-3-26-18(25)20(22)16(12-8-10-13(21)11-9-12)19(20)14-6-4-5-7-15(14)23(2)17(19)24/h4-11,16H,3H2,1-2H3/t16-,19+,20+/m0/s1.
What are the key properties of ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate?
ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate has a molecular weight of 373.81 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S)-3-(4-chlorophenyl)-1-fluoro-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 59051634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).