3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

C39H35N3O2 — CID 70043080

IUPAC3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESC=CCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C39H35N3O2/c1-3-15-31-32-23-24-33(38(44)36(32)41-25-14-13-22-34(31)41)37(43)35-27(2)42(26-40-35)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-22,25-26,33,37,43H,1,15,23-24H2,2H3
InChIKeyRJPAOCATAIXPHU-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.49
Rot. Bonds8

About 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70043080) has the molecular formula C39H35N3O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70043080
Molecular FormulaC39H35N3O2
Molecular Weight577.73 g/mol
Exact Mass577.27
IUPAC Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESC=CCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C39H35N3O2/c1-3-15-31-32-23-24-33(38(44)36(32)41-25-14-13-22-34(31)41)37(43)35-27(2)42(26-40-35)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-22,25-26,33,37,43H,1,15,23-24H2,2H3
InChIKeyRJPAOCATAIXPHU-UHFFFAOYSA-N
XLogP7.49
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70043080) is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-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]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is C=CCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is RJPAOCATAIXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O2/c1-3-15-31-32-23-24-33(38(44)36(32)41-25-14-13-22-34(31)41)37(43)35-27(2)42(26-40-35)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-22,25-26,33,37,43H,1,15,23-24H2,2H3.
What are the key properties of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 577.73 g/mol, XLogP of 7.49, 8 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]-10-prop-2-enyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70043080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).