3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

C22H24FN3O2 — CID 46986278

IUPAC3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCN(Cc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C22H24FN3O2/c1-15-5-6-20-18(11-15)19(21(24-20)22(27)28)14-26-9-7-25(8-10-26)13-16-3-2-4-17(23)12-16/h2-6,11-12,24H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyKQDYDCDKODDZPK-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.63
Rot. Bonds5

About 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 46986278) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
PubChem CID46986278
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCN(Cc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C22H24FN3O2/c1-15-5-6-20-18(11-15)19(21(24-20)22(27)28)14-26-9-7-25(8-10-26)13-16-3-2-4-17(23)12-16/h2-6,11-12,24H,7-10,13-14H2,1H3,(H,27,28)
InChIKeyKQDYDCDKODDZPK-UHFFFAOYSA-N
XLogP3.63
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 154886061
3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 100899625
5-chloro-3-[2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431042
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-1H-indole-2-carboxamide
CID 46964182
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 163326429
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (CID 46986278) is 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CN3CCN(Cc4cccc(F)c4)CC3)c2c1.
What is the InChIKey of 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is KQDYDCDKODDZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15-5-6-20-18(11-15)19(21(24-20)22(27)28)14-26-9-7-25(8-10-26)13-16-3-2-4-17(23)12-16/h2-6,11-12,24H,7-10,13-14H2,1H3,(H,27,28).
What are the key properties of 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 46986278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).