ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate

C29H37N5O3 — CID 166461011

IUPACethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
SMILESCC.COC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(c2cccnn2)CC1
InChIInChI=1S/C19H23N5O.C8H8O2.C2H6/c1-14-12-17(25-2)16(15-5-7-20-19(14)15)13-23-8-10-24(11-9-23)18-4-3-6-21-22-18;1-10-8(9)7-5-3-2-4-6-7;1-2/h3-7,12,20H,8-11,13H2,1-2H3;2-6H,1H3;1-2H3
InChIKeyJDSLBVYGOUMRBW-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.10
Rot. Bonds5

About ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate

ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate (PubChem CID 166461011) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate.

Molecular Properties

Compound Nameethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
PubChem CID166461011
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nameethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
SMILESCC.COC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(c2cccnn2)CC1
InChIInChI=1S/C19H23N5O.C8H8O2.C2H6/c1-14-12-17(25-2)16(15-5-7-20-19(14)15)13-23-8-10-24(11-9-23)18-4-3-6-21-22-18;1-10-8(9)7-5-3-2-4-6-7;1-2/h3-7,12,20H,8-11,13H2,1-2H3;2-6H,1H3;1-2H3
InChIKeyJDSLBVYGOUMRBW-UHFFFAOYSA-N
XLogP5.10
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)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
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
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
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
CID 176939616
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

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate?
The IUPAC name of ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate (CID 166461011) is ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate.
What is the SMILES notation for ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate?
The canonical SMILES for ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate is CC.COC(=O)c1ccccc1.COc1cc(C)c2[nH]ccc2c1CN1CCN(c2cccnn2)CC1.
What is the InChIKey of ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate?
The InChIKey is JDSLBVYGOUMRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C8H8O2.C2H6/c1-14-12-17(25-2)16(15-5-7-20-19(14)15)13-23-8-10-24(11-9-23)18-4-3-6-21-22-18;1-10-8(9)7-5-3-2-4-6-7;1-2/h3-7,12,20H,8-11,13H2,1-2H3;2-6H,1H3;1-2H3.
What are the key properties of ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate?
ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate has a molecular weight of 503.65 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate is sourced from PubChem (CID 166461011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).