3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid

C23H17F2NO2 — CID 139663873

IUPAC3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H17F2NO2/c1-26-13-20(19-12-16(23(27)28)6-11-21(19)26)22(14-2-7-17(24)8-3-14)15-4-9-18(25)10-5-15/h2-13,22H,1H3,(H,27,28)
InChIKeyPJCYHSALGVTFBE-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.33
Rot. Bonds4

About 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid

3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid (PubChem CID 139663873) has the molecular formula C23H17F2NO2 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid
PubChem CID139663873
Molecular FormulaC23H17F2NO2
Molecular Weight377.39 g/mol
Exact Mass377.12
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid
SMILESCn1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C23H17F2NO2/c1-26-13-20(19-12-16(23(27)28)6-11-21(19)26)22(14-2-7-17(24)8-3-14)15-4-9-18(25)10-5-15/h2-13,22H,1H3,(H,27,28)
InChIKeyPJCYHSALGVTFBE-UHFFFAOYSA-N
XLogP5.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)-(1-methylindol-3-yl)methyl]-1-methylindole
CID 66555482
4-[bis(5-chloro-1-methylindol-3-yl)methyl]benzohydrazide
CID 167530599
1-(5-fluoro-1-methylindol-3-yl)ethanol
CID 117121009
3-[(R)-carboxy-(4-methylsulfonylpiperazin-1-yl)methyl]-1-methylindole-5-carboxylic acid
CID 51720295
3-[carboxy-[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 45495031
2-amino-1-(5-fluoro-1-methylindol-3-yl)ethanol
CID 82278863
3-[(R)-carboxy-[4-(2-cyanoethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51719081
3-[(S)-carboxy-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51720881
N,N-dimethyl-4-[(1-methylindol-3-yl)-phenylmethyl]aniline
CID 86230420
N-butan-2-yl-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propanamide
CID 42776899
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-fluorobenzamide
CID 90490697
3-(1-hydroxyethyl)-1-propylindole-5-carboxylic acid
CID 83945010

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid (CID 139663873) is 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid is Cn1cc(C(c2ccc(F)cc2)c2ccc(F)cc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid?
The InChIKey is PJCYHSALGVTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO2/c1-26-13-20(19-12-16(23(27)28)6-11-21(19)26)22(14-2-7-17(24)8-3-14)15-4-9-18(25)10-5-15/h2-13,22H,1H3,(H,27,28).
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid?
3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid has a molecular weight of 377.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 139663873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).