ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate

C18H17FN2O2 — CID 69420216

IUPACethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H17FN2O2/c1-3-8-18(17(22)23-4-2)9-7-12-14-11(10-20)5-6-13(19)15(14)21-16(12)18/h3,5-6,21H,1,4,7-9H2,2H3
InChIKeyDIHYXHGXYVPFNR-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.50
Rot. Bonds4

About ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate

ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate (PubChem CID 69420216) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
PubChem CID69420216
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Nameethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H17FN2O2/c1-3-8-18(17(22)23-4-2)9-7-12-14-11(10-20)5-6-13(19)15(14)21-16(12)18/h3,5-6,21H,1,4,7-9H2,2H3
InChIKeyDIHYXHGXYVPFNR-UHFFFAOYSA-N
XLogP3.50
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The IUPAC name of ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate (CID 69420216) is ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate.
What is the SMILES notation for ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The canonical SMILES for ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate is C=CCC1(C(=O)OCC)CCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The InChIKey is DIHYXHGXYVPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-3-8-18(17(22)23-4-2)9-7-12-14-11(10-20)5-6-13(19)15(14)21-16(12)18/h3,5-6,21H,1,4,7-9H2,2H3.
What are the key properties of ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate is sourced from PubChem (CID 69420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).