2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C22H21ClFNO2 — CID 67948926

IUPAC2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(c1cccc(Cl)c1)n1c2c(c3cc(F)ccc31)CCCC2CC(=O)O
InChIInChI=1S/C22H21ClFNO2/c1-13(14-4-2-6-16(23)10-14)25-20-9-8-17(24)12-19(20)18-7-3-5-15(22(18)25)11-21(26)27/h2,4,6,8-10,12-13,15H,3,5,7,11H2,1H3,(H,26,27)
InChIKeyNPIXQXMQENNUJU-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.94
Rot. Bonds4

About 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 67948926) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID67948926
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC(c1cccc(Cl)c1)n1c2c(c3cc(F)ccc31)CCCC2CC(=O)O
InChIInChI=1S/C22H21ClFNO2/c1-13(14-4-2-6-16(23)10-14)25-20-9-8-17(24)12-19(20)18-7-3-5-15(22(18)25)11-21(26)27/h2,4,6,8-10,12-13,15H,3,5,7,11H2,1H3,(H,26,27)
InChIKeyNPIXQXMQENNUJU-UHFFFAOYSA-N
XLogP5.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 67948926) is 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CC(c1cccc(Cl)c1)n1c2c(c3cc(F)ccc31)CCCC2CC(=O)O.
What is the InChIKey of 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is NPIXQXMQENNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-13(14-4-2-6-16(23)10-14)25-20-9-8-17(24)12-19(20)18-7-3-5-15(22(18)25)11-21(26)27/h2,4,6,8-10,12-13,15H,3,5,7,11H2,1H3,(H,26,27).
What are the key properties of 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 385.87 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[1-(3-chlorophenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 67948926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).