3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

C26H27N3O2 — CID 70041718

IUPAC3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1nc(C)n(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C26H27N3O2/c1-16-20-12-13-21(26(31)24(20)28-14-8-7-11-22(16)28)25(30)23-17(2)29(18(3)27-23)15-19-9-5-4-6-10-19/h4-11,14,21,25,30H,12-13,15H2,1-3H3
InChIKeyWCFDSAWZWXZIEE-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.59
Rot. Bonds4

About 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70041718) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70041718
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1nc(C)n(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C26H27N3O2/c1-16-20-12-13-21(26(31)24(20)28-14-8-7-11-22(16)28)25(30)23-17(2)29(18(3)27-23)15-19-9-5-4-6-10-19/h4-11,14,21,25,30H,12-13,15H2,1-3H3
InChIKeyWCFDSAWZWXZIEE-UHFFFAOYSA-N
XLogP4.59
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70041718) is 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.
What is the SMILES notation for 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is Cc1c2c(n3ccccc13)C(=O)C(C(O)c1nc(C)n(Cc3ccccc3)c1C)CC2.
What is the InChIKey of 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is WCFDSAWZWXZIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-20-12-13-21(26(31)24(20)28-14-8-7-11-22(16)28)25(30)23-17(2)29(18(3)27-23)15-19-9-5-4-6-10-19/h4-11,14,21,25,30H,12-13,15H2,1-3H3.
What are the key properties of 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 413.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70041718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).