5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate

C23H29N3O3 — CID 166460978

IUPAC5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCNCC1
InChIInChI=1S/C15H21N3O.C8H8O2/c1-11-9-14(19-2)13(12-3-4-17-15(11)12)10-18-7-5-16-6-8-18;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16-17H,5-8,10H2,1-2H3;2-6H,1H3
InChIKeyFYERFNSXYKMUAJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.36
Rot. Bonds4

About 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate

5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate (PubChem CID 166460978) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate.

Molecular Properties

Compound Name5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
PubChem CID166460978
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
SMILESCOC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCNCC1
InChIInChI=1S/C15H21N3O.C8H8O2/c1-11-9-14(19-2)13(12-3-4-17-15(11)12)10-18-7-5-16-6-8-18;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16-17H,5-8,10H2,1-2H3;2-6H,1H3
InChIKeyFYERFNSXYKMUAJ-UHFFFAOYSA-N
XLogP3.36
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
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;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
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
4-[[4-(3-fluoropropyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166460896
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-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
CID 176939616
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate?
The IUPAC name of 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate (CID 166460978) is 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate.
What is the SMILES notation for 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate?
The canonical SMILES for 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate is COC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCNCC1.
What is the InChIKey of 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate?
The InChIKey is FYERFNSXYKMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.C8H8O2/c1-11-9-14(19-2)13(12-3-4-17-15(11)12)10-18-7-5-16-6-8-18;1-10-8(9)7-5-3-2-4-6-7/h3-4,9,16-17H,5-8,10H2,1-2H3;2-6H,1H3.
What are the key properties of 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate?
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate has a molecular weight of 395.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate is sourced from PubChem (CID 166460978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).