2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

C37H32ClN3O2 — CID 10031247

IUPAC2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccc(Cl)cc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H32ClN3O2/c1-24-31-22-29(38)18-20-33(31)41-32(24)21-19-30(36(41)43)35(42)34-25(2)40(23-39-34)37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,22-23,30,35,42H,19,21H2,1-2H3
InChIKeyRAUHHTIBMGJYBN-UHFFFAOYSA-N
MW586.14 g/mol
LogP7.88
Rot. Bonds6

About 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one

2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (PubChem CID 10031247) has the molecular formula C37H32ClN3O2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
PubChem CID10031247
Molecular FormulaC37H32ClN3O2
Molecular Weight586.14 g/mol
Exact Mass585.22
IUPAC Name2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccc(Cl)cc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C37H32ClN3O2/c1-24-31-22-29(38)18-20-33(31)41-32(24)21-19-30(36(41)43)35(42)34-25(2)40(23-39-34)37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,22-23,30,35,42H,19,21H2,1-2H3
InChIKeyRAUHHTIBMGJYBN-UHFFFAOYSA-N
XLogP7.88
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 57.88
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 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The IUPAC name of 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one (CID 10031247) is 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one.
What is the SMILES notation for 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The canonical SMILES for 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is Cc1c2n(c3ccc(Cl)cc13)C(=O)C(C(O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
The InChIKey is RAUHHTIBMGJYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN3O2/c1-24-31-22-29(38)18-20-33(31)41-32(24)21-19-30(36(41)43)35(42)34-25(2)40(23-39-34)37(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,22-23,30,35,42H,19,21H2,1-2H3.
What are the key properties of 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one?
2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one has a molecular weight of 586.14 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 10031247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).