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

C22H21ClFNO2 — CID 14372530

IUPAC2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(F)cc23)C(CC(=O)O)C1
InChIInChI=1S/C22H21ClFNO2/c1-13-8-15(10-21(26)27)22-19(9-13)18-11-17(24)6-7-20(18)25(22)12-14-2-4-16(23)5-3-14/h2-7,11,13,15H,8-10,12H2,1H3,(H,26,27)
InChIKeyNPUJXGKDOJOCHF-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.62
Rot. Bonds4

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

2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372530) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372530
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCC1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(F)cc23)C(CC(=O)O)C1
InChIInChI=1S/C22H21ClFNO2/c1-13-8-15(10-21(26)27)22-19(9-13)18-11-17(24)6-7-20(18)25(22)12-14-2-4-16(23)5-3-14/h2-7,11,13,15H,8-10,12H2,1H3,(H,26,27)
InChIKeyNPUJXGKDOJOCHF-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372530) is 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CC1Cc2c(n(Cc3ccc(Cl)cc3)c3ccc(F)cc23)C(CC(=O)O)C1.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is NPUJXGKDOJOCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-13-8-15(10-21(26)27)22-19(9-13)18-11-17(24)6-7-20(18)25(22)12-14-2-4-16(23)5-3-14/h2-7,11,13,15H,8-10,12H2,1H3,(H,26,27).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 385.87 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-3-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).