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

C29H37N5O3 — CID 166461011

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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