3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one

C38H35N3O — CID 70041058

IUPAC3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C)(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O/c1-27-32-22-23-37(3,36(42)35(32)40-24-14-13-21-34(27)40)25-33-28(2)41(26-39-33)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26H,22-23,25H2,1-3H3
InChIKeyZTMRZIWXMUGSPF-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.97
Rot. Bonds6

About 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one

3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one (PubChem CID 70041058) has the molecular formula C38H35N3O and a molecular weight of 549.72 g/mol. Its IUPAC name is 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one
PubChem CID70041058
Molecular FormulaC38H35N3O
Molecular Weight549.72 g/mol
Exact Mass549.28
IUPAC Name3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C)(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O/c1-27-32-22-23-37(3,36(42)35(32)40-24-14-13-21-34(27)40)25-33-28(2)41(26-39-33)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26H,22-23,25H2,1-3H3
InChIKeyZTMRZIWXMUGSPF-UHFFFAOYSA-N
XLogP7.97
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.97
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 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one?
The IUPAC name of 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one (CID 70041058) is 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one.
What is the SMILES notation for 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one?
The canonical SMILES for 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one is Cc1c2c(n3ccccc13)C(=O)C(C)(Cc1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one?
The InChIKey is ZTMRZIWXMUGSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O/c1-27-32-22-23-37(3,36(42)35(32)40-24-14-13-21-34(27)40)25-33-28(2)41(26-39-33)38(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24,26H,22-23,25H2,1-3H3.
What are the key properties of 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one?
3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one has a molecular weight of 549.72 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-3-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1,2-dihydropyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70041058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).