4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate

C25H31F2N3O3 — CID 166460944

IUPAC4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1
InChIInChI=1S/C17H23F2N3O.C8H8O2/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16,20H,5-8,10-11H2,1-2H3;2-6H,1H3
InChIKeyVKNRTOHHKDZYII-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.34
Rot. Bonds6

About 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate (PubChem CID 166460944) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate.

Molecular Properties

Compound Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
PubChem CID166460944
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1
InChIInChI=1S/C17H23F2N3O.C8H8O2/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16,20H,5-8,10-11H2,1-2H3;2-6H,1H3
InChIKeyVKNRTOHHKDZYII-UHFFFAOYSA-N
XLogP4.34
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate with MolForge

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Related Compounds

5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
CID 166461011
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine
CID 166461051
4-[[4-(3-fluoropropyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166460896
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(propanoylamino)benzoic acid
CID 171840608
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxetan-3-yloxy)benzoic acid
CID 171840585
3-(azetidin-1-yl)benzoic acid;4-[(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 176939960
4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840795
4-[(2S)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]-2-(oxan-4-ylamino)benzoic acid
CID 171840643

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate?
The IUPAC name of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate (CID 166460944) is 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate.
What is the SMILES notation for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate?
The canonical SMILES for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate is COC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)CC1.
What is the InChIKey of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate?
The InChIKey is VKNRTOHHKDZYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O.C8H8O2/c1-12-9-15(23-2)14(13-3-4-20-17(12)13)10-21-5-7-22(8-6-21)11-16(18)19;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16,20H,5-8,10-11H2,1-2H3;2-6H,1H3.
What are the key properties of 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate?
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate has a molecular weight of 459.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate is sourced from PubChem (CID 166460944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).