8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one

C34H27ClN4O — CID 70103121

IUPAC8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one
SMILESCc1c(CN2Cn3c(cc4cccc(Cl)c43)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27ClN4O/c1-24-30(21-37-23-38-31(33(37)40)20-25-12-11-19-29(35)32(25)38)36-22-39(24)34(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,22H,21,23H2,1H3
InChIKeyPXPZNUJPKLHICG-UHFFFAOYSA-N
MW543.07 g/mol
LogP7.25
Rot. Bonds6

About 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one

8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one (PubChem CID 70103121) has the molecular formula C34H27ClN4O and a molecular weight of 543.07 g/mol. Its IUPAC name is 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one.

Molecular Properties

Compound Name8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one
PubChem CID70103121
Molecular FormulaC34H27ClN4O
Molecular Weight543.07 g/mol
Exact Mass542.19
IUPAC Name8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one
SMILESCc1c(CN2Cn3c(cc4cccc(Cl)c43)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27ClN4O/c1-24-30(21-37-23-38-31(33(37)40)20-25-12-11-19-29(35)32(25)38)36-22-39(24)34(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,22H,21,23H2,1H3
InChIKeyPXPZNUJPKLHICG-UHFFFAOYSA-N
XLogP7.25
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 57.25
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 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one?
The IUPAC name of 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one (CID 70103121) is 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one.
What is the SMILES notation for 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one?
The canonical SMILES for 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one is Cc1c(CN2Cn3c(cc4cccc(Cl)c43)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one?
The InChIKey is PXPZNUJPKLHICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN4O/c1-24-30(21-37-23-38-31(33(37)40)20-25-12-11-19-29(35)32(25)38)36-22-39(24)34(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,22H,21,23H2,1H3.
What are the key properties of 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one?
8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one has a molecular weight of 543.07 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(5-methyl-1-tritylimidazol-4-yl)methyl]-1H-imidazo[1,5-a]indol-3-one is sourced from PubChem (CID 70103121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).