4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride

C25H24Cl3N3O2 — CID 66874209

IUPAC4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)cc31)CNCCC2
InChIInChI=1S/C25H23Cl2N3O2.ClH/c1-29-23-3-2-9-28-14-21(23)20-7-6-18(12-24(20)29)30-10-8-19(13-25(30)31)32-15-16-4-5-17(26)11-22(16)27;/h4-8,10-13,28H,2-3,9,14-15H2,1H3;1H
InChIKeyIIOAMDZRYOLKGJ-UHFFFAOYSA-N
MW504.85 g/mol
LogP5.67
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride

4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride (PubChem CID 66874209) has the molecular formula C25H24Cl3N3O2 and a molecular weight of 504.85 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride
PubChem CID66874209
Molecular FormulaC25H24Cl3N3O2
Molecular Weight504.85 g/mol
Exact Mass503.09
IUPAC Name4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride
SMILESCl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)cc31)CNCCC2
InChIInChI=1S/C25H23Cl2N3O2.ClH/c1-29-23-3-2-9-28-14-21(23)20-7-6-18(12-24(20)29)30-10-8-19(13-25(30)31)32-15-16-4-5-17(26)11-22(16)27;/h4-8,10-13,28H,2-3,9,14-15H2,1H3;1H
InChIKeyIIOAMDZRYOLKGJ-UHFFFAOYSA-N
XLogP5.67
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride (CID 66874209) is 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride is Cl.Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5Cl)cc4=O)cc31)CNCCC2.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride?
The InChIKey is IIOAMDZRYOLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2.ClH/c1-29-23-3-2-9-28-14-21(23)20-7-6-18(12-24(20)29)30-10-8-19(13-25(30)31)32-15-16-4-5-17(26)11-22(16)27;/h4-8,10-13,28H,2-3,9,14-15H2,1H3;1H.
What are the key properties of 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride?
4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride has a molecular weight of 504.85 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methoxy]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 66874209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).