4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one

C25H25N3O2 — CID 90292428

IUPAC4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCc1cc(CO)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCNC4)c(=O)c1
InChIInChI=1S/C25H25N3O2/c1-16-11-17(15-29)3-5-20(16)18-8-10-28(25(30)12-18)19-4-6-21-22-14-26-9-7-23(22)27(2)24(21)13-19/h3-6,8,10-13,26,29H,7,9,14-15H2,1-2H3
InChIKeyCZROEWZFAJYSGC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.44
Rot. Bonds3

About 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one

4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (PubChem CID 90292428) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
PubChem CID90292428
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one
SMILESCc1cc(CO)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCNC4)c(=O)c1
InChIInChI=1S/C25H25N3O2/c1-16-11-17(15-29)3-5-20(16)18-8-10-28(25(30)12-18)19-4-6-21-22-14-26-9-7-23(22)27(2)24(21)13-19/h3-6,8,10-13,26,29H,7,9,14-15H2,1-2H3
InChIKeyCZROEWZFAJYSGC-UHFFFAOYSA-N
XLogP3.44
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
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-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one (CID 90292428) is 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is Cc1cc(CO)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCNC4)c(=O)c1.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
The InChIKey is CZROEWZFAJYSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-11-17(15-29)3-5-20(16)18-8-10-28(25(30)12-18)19-4-6-21-22-14-26-9-7-23(22)27(2)24(21)13-19/h3-6,8,10-13,26,29H,7,9,14-15H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one?
4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methylphenyl]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one is sourced from PubChem (CID 90292428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).