9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid

C20H26FNO3 — CID 89200791

IUPAC9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2CCF
InChIInChI=1S/C20H26FNO3/c21-7-8-22-18-3-1-14(13-5-9-25-10-6-13)11-16(18)17-12-15(20(23)24)2-4-19(17)22/h2,4,12-14,16,18H,1,3,5-11H2,(H,23,24)
InChIKeyCYCPGAHFSZZWSP-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.85
Rot. Bonds4

About 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid

9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid (PubChem CID 89200791) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
PubChem CID89200791
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2CCF
InChIInChI=1S/C20H26FNO3/c21-7-8-22-18-3-1-14(13-5-9-25-10-6-13)11-16(18)17-12-15(20(23)24)2-4-19(17)22/h2,4,12-14,16,18H,1,3,5-11H2,(H,23,24)
InChIKeyCYCPGAHFSZZWSP-UHFFFAOYSA-N
XLogP3.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid (CID 89200791) is 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid is O=C(O)c1ccc2c(c1)C1CC(C3CCOCC3)CCC1N2CCF.
What is the InChIKey of 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The InChIKey is CYCPGAHFSZZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO3/c21-7-8-22-18-3-1-14(13-5-9-25-10-6-13)11-16(18)17-12-15(20(23)24)2-4-19(17)22/h2,4,12-14,16,18H,1,3,5-11H2,(H,23,24).
What are the key properties of 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid has a molecular weight of 347.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoroethyl)-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 89200791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).