3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

C36H31N3O2 — CID 70041572

IUPAC3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C36H31N3O2/c1-25-29-20-21-30(33(40)32(29)38-23-12-11-19-31(25)38)34(41)35-37-22-24-39(35)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-19,22-24,30,34,41H,20-21H2,1H3
InChIKeyOWKLGHJWOXIQHJ-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.76
Rot. Bonds6

About 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70041572) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70041572
Molecular FormulaC36H31N3O2
Molecular Weight537.66 g/mol
Exact Mass537.24
IUPAC Name3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C36H31N3O2/c1-25-29-20-21-30(33(40)32(29)38-23-12-11-19-31(25)38)34(41)35-37-22-24-39(35)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-19,22-24,30,34,41H,20-21H2,1H3
InChIKeyOWKLGHJWOXIQHJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70041572) is 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.
What is the SMILES notation for 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is Cc1c2c(n3ccccc13)C(=O)C(C(O)c1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is OWKLGHJWOXIQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2/c1-25-29-20-21-30(33(40)32(29)38-23-12-11-19-31(25)38)34(41)35-37-22-24-39(35)36(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-19,22-24,30,34,41H,20-21H2,1H3.
What are the key properties of 3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-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-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70041572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).