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

C37H33N3O2 — CID 70043808

IUPAC3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H33N3O2/c1-25-30-21-22-31(36(42)34(30)39-23-13-12-20-32(25)39)35(41)33-26(2)40(24-38-33)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-20,23-24,31,35,41H,21-22H2,1-2H3
InChIKeyUVHIJJLFBMSZMV-UHFFFAOYSA-N
MW551.69 g/mol
LogP7.07
Rot. Bonds6

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

3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70043808) has the molecular formula C37H33N3O2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70043808
Molecular FormulaC37H33N3O2
Molecular Weight551.69 g/mol
Exact Mass551.26
IUPAC Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H33N3O2/c1-25-30-21-22-31(36(42)34(30)39-23-13-12-20-32(25)39)35(41)33-26(2)40(24-38-33)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-20,23-24,31,35,41H,21-22H2,1-2H3
InChIKeyUVHIJJLFBMSZMV-UHFFFAOYSA-N
XLogP7.07
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.07
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-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-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-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70043808) is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-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-methyl-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-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is Cc1c2c(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-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is UVHIJJLFBMSZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O2/c1-25-30-21-22-31(36(42)34(30)39-23-13-12-20-32(25)39)35(41)33-26(2)40(24-38-33)37(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-20,23-24,31,35,41H,21-22H2,1-2H3.
What are the key properties of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 551.69 g/mol, XLogP of 7.07, 6 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-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70043808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).