1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride

C25H25ClFN3O2 — CID 68657538

IUPAC1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride
SMILESCOc1cc(F)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1.Cl
InChIInChI=1S/C25H24FN3O2.ClH/c1-27-10-9-22-21(15-27)20-7-5-18(14-23(20)28(22)2)29-11-8-16(12-25(29)30)19-6-4-17(26)13-24(19)31-3;/h4-8,11-14H,9-10,15H2,1-3H3;1H
InChIKeyPXJKDCJINDODCT-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.55
Rot. Bonds3

About 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride

1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride (PubChem CID 68657538) has the molecular formula C25H25ClFN3O2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride
PubChem CID68657538
Molecular FormulaC25H25ClFN3O2
Molecular Weight453.95 g/mol
Exact Mass453.16
IUPAC Name1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride
SMILESCOc1cc(F)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1.Cl
InChIInChI=1S/C25H24FN3O2.ClH/c1-27-10-9-22-21(15-27)20-7-5-18(14-23(20)28(22)2)29-11-8-16(12-25(29)30)19-6-4-17(26)13-24(19)31-3;/h4-8,11-14H,9-10,15H2,1-3H3;1H
InChIKeyPXJKDCJINDODCT-UHFFFAOYSA-N
XLogP4.55
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.55
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 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride?
The IUPAC name of 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride (CID 68657538) is 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride?
The canonical SMILES for 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride is COc1cc(F)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCN(C)C4)c(=O)c1.Cl.
What is the InChIKey of 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride?
The InChIKey is PXJKDCJINDODCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2.ClH/c1-27-10-9-22-21(15-27)20-7-5-18(14-23(20)28(22)2)29-11-8-16(12-25(29)30)19-6-4-17(26)13-24(19)31-3;/h4-8,11-14H,9-10,15H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride?
1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride has a molecular weight of 453.95 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluoro-2-methoxyphenyl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 68657538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).