1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid

C22H23FN2O2 — CID 91396996

IUPAC1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid
SMILESCN1CCC(c2cccc3c2cc(C(=O)O)n3Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H23FN2O2/c1-24-10-8-16(9-11-24)18-6-3-7-20-19(18)13-21(22(26)27)25(20)14-15-4-2-5-17(23)12-15/h2-7,12-13,16H,8-11,14H2,1H3,(H,26,27)
InChIKeyFHWSEKWWKYFJMZ-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.34
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid (PubChem CID 91396996) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid
PubChem CID91396996
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid
SMILESCN1CCC(c2cccc3c2cc(C(=O)O)n3Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H23FN2O2/c1-24-10-8-16(9-11-24)18-6-3-7-20-19(18)13-21(22(26)27)25(20)14-15-4-2-5-17(23)12-15/h2-7,12-13,16H,8-11,14H2,1H3,(H,26,27)
InChIKeyFHWSEKWWKYFJMZ-UHFFFAOYSA-N
XLogP4.34
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid (CID 91396996) is 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid is CN1CCC(c2cccc3c2cc(C(=O)O)n3Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid?
The InChIKey is FHWSEKWWKYFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-24-10-8-16(9-11-24)18-6-3-7-20-19(18)13-21(22(26)27)25(20)14-15-4-2-5-17(23)12-15/h2-7,12-13,16H,8-11,14H2,1H3,(H,26,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid?
1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxylic acid is sourced from PubChem (CID 91396996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).