3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

C38H35N3O2 — CID 70041071

IUPAC3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1ccn2c3c(c(C)c2c1)CCC(C(O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C3=O
InChIInChI=1S/C38H35N3O2/c1-25-21-22-40-33(23-25)26(2)31-19-20-32(37(43)35(31)40)36(42)34-27(3)41(24-39-34)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,32,36,42H,19-20H2,1-3H3
InChIKeyFVVBFNNYFFEPNK-UHFFFAOYSA-N
MW565.72 g/mol
LogP7.38
Rot. Bonds6

About 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one

3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (PubChem CID 70041071) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
PubChem CID70041071
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
SMILESCc1ccn2c3c(c(C)c2c1)CCC(C(O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C3=O
InChIInChI=1S/C38H35N3O2/c1-25-21-22-40-33(23-25)26(2)31-19-20-32(37(43)35(31)40)36(42)34-27(3)41(24-39-34)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,32,36,42H,19-20H2,1-3H3
InChIKeyFVVBFNNYFFEPNK-UHFFFAOYSA-N
XLogP7.38
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 57.38
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]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one (CID 70041071) is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-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]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The canonical SMILES for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is Cc1ccn2c3c(c(C)c2c1)CCC(C(O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C3=O.
What is the InChIKey of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
The InChIKey is FVVBFNNYFFEPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O2/c1-25-21-22-40-33(23-25)26(2)31-19-20-32(37(43)35(31)40)36(42)34-27(3)41(24-39-34)38(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,32,36,42H,19-20H2,1-3H3.
What are the key properties of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one?
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one has a molecular weight of 565.72 g/mol, XLogP of 7.38, 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]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one is sourced from PubChem (CID 70041071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).