ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate

C17H22FNO2 — CID 87114493

IUPACethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate
SMILESCCOC(=O)C1CCC2c3ccccc3N(CCF)C2C1
InChIInChI=1S/C17H22FNO2/c1-2-21-17(20)12-7-8-14-13-5-3-4-6-15(13)19(10-9-18)16(14)11-12/h3-6,12,14,16H,2,7-11H2,1H3
InChIKeyYVUBLZWQHGXSTC-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.29
Rot. Bonds4

About ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate

ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate (PubChem CID 87114493) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate
PubChem CID87114493
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nameethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate
SMILESCCOC(=O)C1CCC2c3ccccc3N(CCF)C2C1
InChIInChI=1S/C17H22FNO2/c1-2-21-17(20)12-7-8-14-13-5-3-4-6-15(13)19(10-9-18)16(14)11-12/h3-6,12,14,16H,2,7-11H2,1H3
InChIKeyYVUBLZWQHGXSTC-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate?
The IUPAC name of ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate (CID 87114493) is ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate.
What is the SMILES notation for ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate?
The canonical SMILES for ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate is CCOC(=O)C1CCC2c3ccccc3N(CCF)C2C1.
What is the InChIKey of ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate?
The InChIKey is YVUBLZWQHGXSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-2-21-17(20)12-7-8-14-13-5-3-4-6-15(13)19(10-9-18)16(14)11-12/h3-6,12,14,16H,2,7-11H2,1H3.
What are the key properties of ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate?
ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2-fluoroethyl)-1,2,3,4,4a,9a-hexahydrocarbazole-2-carboxylate is sourced from PubChem (CID 87114493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).