7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

C36H31N3O2 — CID 11756993

IUPAC7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c(C(O)C2CCc3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O2/c1-25-33(34(40)31-22-21-30-23-26-13-11-12-20-32(26)39(30)35(31)41)37-24-38(25)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-20,23-24,31,34,40H,21-22H2,1H3
InChIKeyJXQFVIWTRLOWIZ-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.92
Rot. Bonds6

About 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 11756993) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID11756993
Molecular FormulaC36H31N3O2
Molecular Weight537.66 g/mol
Exact Mass537.24
IUPAC Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c(C(O)C2CCc3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O2/c1-25-33(34(40)31-22-21-30-23-26-13-11-12-20-32(26)39(30)35(31)41)37-24-38(25)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-20,23-24,31,34,40H,21-22H2,1H3
InChIKeyJXQFVIWTRLOWIZ-UHFFFAOYSA-N
XLogP6.92
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (CID 11756993) is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.
What is the SMILES notation for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is Cc1c(C(O)C2CCc3cc4ccccc4n3C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is JXQFVIWTRLOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2/c1-25-33(34(40)31-22-21-30-23-26-13-11-12-20-32(26)39(30)35(31)41)37-24-38(25)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-20,23-24,31,34,40H,21-22H2,1H3.
What are the key properties of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 537.66 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 11756993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).