4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride

C25H25Cl2N3O2 — CID 68657577

IUPAC4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)ccc23)C1.Cl
InChIInChI=1S/C25H24ClN3O2.ClH/c1-27-11-10-22-21-8-7-19(13-23(21)28(2)24(22)15-27)29-12-9-20(14-25(29)30)31-16-17-3-5-18(26)6-4-17;/h3-9,12-14H,10-11,15-16H2,1-2H3;1H
InChIKeyCELXJCJBLKTXMB-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.97
Rot. Bonds4

About 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride

4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride (PubChem CID 68657577) has the molecular formula C25H25Cl2N3O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride
PubChem CID68657577
Molecular FormulaC25H25Cl2N3O2
Molecular Weight470.40 g/mol
Exact Mass469.13
IUPAC Name4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)ccc23)C1.Cl
InChIInChI=1S/C25H24ClN3O2.ClH/c1-27-11-10-22-21-8-7-19(13-23(21)28(2)24(22)15-27)29-12-9-20(14-25(29)30)31-16-17-3-5-18(26)6-4-17;/h3-9,12-14H,10-11,15-16H2,1-2H3;1H
InChIKeyCELXJCJBLKTXMB-UHFFFAOYSA-N
XLogP4.97
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride (CID 68657577) is 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride is CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)ccc23)C1.Cl.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride?
The InChIKey is CELXJCJBLKTXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2.ClH/c1-27-11-10-22-21-8-7-19(13-23(21)28(2)24(22)15-27)29-12-9-20(14-25(29)30)31-16-17-3-5-18(26)6-4-17;/h3-9,12-14H,10-11,15-16H2,1-2H3;1H.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride?
4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride has a molecular weight of 470.40 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 68657577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).