7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

C39H35N3O2 — CID 10325850

IUPAC7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESC=CCc1c2n(c3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C39H35N3O2/c1-3-15-31-32-22-13-14-23-34(32)42-35(31)25-24-33(38(42)44)37(43)36-27(2)41(26-40-36)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-23,26,33,37,43H,1,15,24-25H2,2H3
InChIKeyNFPRBBQANVXEBL-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.65
Rot. Bonds8

About 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 10325850) has the molecular formula C39H35N3O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID10325850
Molecular FormulaC39H35N3O2
Molecular Weight577.73 g/mol
Exact Mass577.27
IUPAC Name7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESC=CCc1c2n(c3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C39H35N3O2/c1-3-15-31-32-22-13-14-23-34(32)42-35(31)25-24-33(38(42)44)37(43)36-27(2)41(26-40-36)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-23,26,33,37,43H,1,15,24-25H2,2H3
InChIKeyNFPRBBQANVXEBL-UHFFFAOYSA-N
XLogP7.65
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.65
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 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (CID 10325850) is 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-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]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is C=CCc1c2n(c3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is NFPRBBQANVXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O2/c1-3-15-31-32-22-13-14-23-34(32)42-35(31)25-24-33(38(42)44)37(43)36-27(2)41(26-40-36)39(28-16-7-4-8-17-28,29-18-9-5-10-19-29)30-20-11-6-12-21-30/h3-14,16-23,26,33,37,43H,1,15,24-25H2,2H3.
What are the key properties of 7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 577.73 g/mol, XLogP of 7.65, 8 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]-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 10325850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).