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

C38H35N3O — CID 70067166

IUPAC10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCCc1c2c(n3ccccc13)C(=O)C(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O/c1-3-32-33-23-22-28(37(42)36(33)40-24-14-13-21-35(32)40)25-34-27(2)41(26-39-34)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26,28H,3,22-23,25H2,1-2H3
InChIKeyFTVBBXSXIUDKKY-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.83
Rot. Bonds7

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

10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70067166) has the molecular formula C38H35N3O and a molecular weight of 549.72 g/mol. Its IUPAC name is 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70067166
Molecular FormulaC38H35N3O
Molecular Weight549.72 g/mol
Exact Mass549.28
IUPAC Name10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCCc1c2c(n3ccccc13)C(=O)C(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O/c1-3-32-33-23-22-28(37(42)36(33)40-24-14-13-21-35(32)40)25-34-27(2)41(26-39-34)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26,28H,3,22-23,25H2,1-2H3
InChIKeyFTVBBXSXIUDKKY-UHFFFAOYSA-N
XLogP7.83
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70067166) is 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.
What is the SMILES notation for 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is CCc1c2c(n3ccccc13)C(=O)C(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is FTVBBXSXIUDKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O/c1-3-32-33-23-22-28(37(42)36(33)40-24-14-13-21-35(32)40)25-34-27(2)41(26-39-34)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26,28H,3,22-23,25H2,1-2H3.
What are the key properties of 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 549.72 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70067166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).