benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole

C25H31F2N3O3 — CID 166461004

IUPACbenzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(C(C)C(F)F)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C18H25F2N3O.C7H6O2/c1-12-10-16(24-3)15(14-4-5-21-17(12)14)11-22-6-8-23(9-7-22)13(2)18(19)20;8-7(9)6-4-2-1-3-5-6/h4-5,10,13,18,21H,6-9,11H2,1-3H3;1-5H,(H,8,9)
InChIKeyPIQRPWYZWYIIOZ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.64
Rot. Bonds6

About benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole

benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole (PubChem CID 166461004) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole.

Molecular Properties

Compound Namebenzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
PubChem CID166461004
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Namebenzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(C(C)C(F)F)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C18H25F2N3O.C7H6O2/c1-12-10-16(24-3)15(14-4-5-21-17(12)14)11-22-6-8-23(9-7-22)13(2)18(19)20;8-7(9)6-4-2-1-3-5-6/h4-5,10,13,18,21H,6-9,11H2,1-3H3;1-5H,(H,8,9)
InChIKeyPIQRPWYZWYIIOZ-UHFFFAOYSA-N
XLogP4.64
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
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
ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
CID 166461011
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
benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
CID 166158718
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-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole?
The IUPAC name of benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole (CID 166461004) is benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole.
What is the SMILES notation for benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole?
The canonical SMILES for benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCN(C(C)C(F)F)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole?
The InChIKey is PIQRPWYZWYIIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O.C7H6O2/c1-12-10-16(24-3)15(14-4-5-21-17(12)14)11-22-6-8-23(9-7-22)13(2)18(19)20;8-7(9)6-4-2-1-3-5-6/h4-5,10,13,18,21H,6-9,11H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole?
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole has a molecular weight of 459.54 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole is sourced from PubChem (CID 166461004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).