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

C38H35N3O2 — CID 70043654

IUPAC10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O2/c1-3-30-31-22-23-32(37(43)35(31)40-24-14-13-21-33(30)40)36(42)34-26(2)41(25-39-34)38(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-21,24-25,32,36,42H,3,22-23H2,1-2H3
InChIKeyFJELYOUROQTGQW-UHFFFAOYSA-N
MW565.72 g/mol
LogP7.33
Rot. Bonds7

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

10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70043654) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70043654
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Name10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C38H35N3O2/c1-3-30-31-22-23-32(37(43)35(31)40-24-14-13-21-33(30)40)36(42)34-26(2)41(25-39-34)38(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-21,24-25,32,36,42H,3,22-23H2,1-2H3
InChIKeyFJELYOUROQTGQW-UHFFFAOYSA-N
XLogP7.33
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.33
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 10-ethyl-3-[hydroxy-(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-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70043654) is 10-ethyl-3-[hydroxy-(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-[hydroxy-(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-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is CCc1c2c(n3ccccc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is FJELYOUROQTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2/c1-3-30-31-22-23-32(37(43)35(31)40-24-14-13-21-33(30)40)36(42)34-26(2)41(25-39-34)38(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-21,24-25,32,36,42H,3,22-23H2,1-2H3.
What are the key properties of 10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 565.72 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).