[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride

C25H31ClN2O4 — CID 15945034

IUPAC[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)c2c(C)c3cc(C)ccc3n2CC(O)CN2CCOCC2)cc1.Cl
InChIInChI=1S/C25H30N2O4.ClH/c1-17-4-9-23-22(14-17)18(2)24(25(29)19-5-7-21(30-3)8-6-19)27(23)16-20(28)15-26-10-12-31-13-11-26;/h4-9,14,20,28H,10-13,15-16H2,1-3H3;1H
InChIKeyCLIAYFDXNFOXIY-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.61
Rot. Bonds7

About [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride

[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride (PubChem CID 15945034) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride
PubChem CID15945034
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)c2c(C)c3cc(C)ccc3n2CC(O)CN2CCOCC2)cc1.Cl
InChIInChI=1S/C25H30N2O4.ClH/c1-17-4-9-23-22(14-17)18(2)24(25(29)19-5-7-21(30-3)8-6-19)27(23)16-20(28)15-26-10-12-31-13-11-26;/h4-9,14,20,28H,10-13,15-16H2,1-3H3;1H
InChIKeyCLIAYFDXNFOXIY-UHFFFAOYSA-N
XLogP3.61
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride (CID 15945034) is [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride is COc1ccc(C(=O)c2c(C)c3cc(C)ccc3n2CC(O)CN2CCOCC2)cc1.Cl.
What is the InChIKey of [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride?
The InChIKey is CLIAYFDXNFOXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.ClH/c1-17-4-9-23-22(14-17)18(2)24(25(29)19-5-7-21(30-3)8-6-19)27(23)16-20(28)15-26-10-12-31-13-11-26;/h4-9,14,20,28H,10-13,15-16H2,1-3H3;1H.
What are the key properties of [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride?
[1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dimethylindol-2-yl]-(4-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 15945034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).