3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

C36H31N3O2 — CID 70041046

IUPAC3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c(C(O)C2CCc3cc4ccccn4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O2/c1-25-32(34(40)31-21-20-26-23-30-19-11-12-22-38(30)33(26)35(31)41)37-24-39(25)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-19,22-24,31,34,40H,20-21H2,1H3
InChIKeyWCWCBBHIAIWGIE-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.76
Rot. Bonds6

About 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70041046) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70041046
Molecular FormulaC36H31N3O2
Molecular Weight537.66 g/mol
Exact Mass537.24
IUPAC Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c(C(O)C2CCc3cc4ccccn4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O2/c1-25-32(34(40)31-21-20-26-23-30-19-11-12-22-38(30)33(26)35(31)41)37-24-39(25)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-19,22-24,31,34,40H,20-21H2,1H3
InChIKeyWCWCBBHIAIWGIE-UHFFFAOYSA-N
XLogP6.76
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70041046) is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.
What is the SMILES notation for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is Cc1c(C(O)C2CCc3cc4ccccn4c3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is WCWCBBHIAIWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2/c1-25-32(34(40)31-21-20-26-23-30-19-11-12-22-38(30)33(26)35(31)41)37-24-39(25)36(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-19,22-24,31,34,40H,20-21H2,1H3.
What are the key properties of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 537.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70041046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).