5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

C21H20FNO2 — CID 44564616

IUPAC5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3
InChIInChI=1S/C21H20FNO2/c22-18-11-5-4-7-14(18)13-23-19-12-3-1-2-8-15(19)16-9-6-10-17(20(16)23)21(24)25/h4-7,9-11H,1-3,8,12-13H2,(H,24,25)
InChIKeyCBGPKDONPIIEOO-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.80
Rot. Bonds3

About 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid

5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (PubChem CID 44564616) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
PubChem CID44564616
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3
InChIInChI=1S/C21H20FNO2/c22-18-11-5-4-7-14(18)13-23-19-12-3-1-2-8-15(19)16-9-6-10-17(20(16)23)21(24)25/h4-7,9-11H,1-3,8,12-13H2,(H,24,25)
InChIKeyCBGPKDONPIIEOO-UHFFFAOYSA-N
XLogP4.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid (CID 44564616) is 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
The InChIKey is CBGPKDONPIIEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c22-18-11-5-4-7-14(18)13-23-19-12-3-1-2-8-15(19)16-9-6-10-17(20(16)23)21(24)25/h4-7,9-11H,1-3,8,12-13H2,(H,24,25).
What are the key properties of 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid?
5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 44564616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).