3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one

C37H33N3O2 — CID 14233885

IUPAC3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
SMILESCc1c(C(O)C2CCc3c(c4ccccc4n3C)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33N3O2/c1-25-34(36(42)30-22-23-32-33(35(30)41)29-20-12-13-21-31(29)39(32)2)38-24-40(25)37(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,30,36,42H,22-23H2,1-2H3
InChIKeyOGKLZMVRSPJXKX-UHFFFAOYSA-N
MW551.69 g/mol
LogP7.00
Rot. Bonds6

About 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one

3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one (PubChem CID 14233885) 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]-9-methyl-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
PubChem CID14233885
Molecular FormulaC37H33N3O2
Molecular Weight551.69 g/mol
Exact Mass551.26
IUPAC Name3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
SMILESCc1c(C(O)C2CCc3c(c4ccccc4n3C)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H33N3O2/c1-25-34(36(42)30-22-23-32-33(35(30)41)29-20-12-13-21-31(29)39(32)2)38-24-40(25)37(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,30,36,42H,22-23H2,1-2H3
InChIKeyOGKLZMVRSPJXKX-UHFFFAOYSA-N
XLogP7.00
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.00
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]-9-methyl-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one (CID 14233885) is 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one is Cc1c(C(O)C2CCc3c(c4ccccc4n3C)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is OGKLZMVRSPJXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O2/c1-25-34(36(42)30-22-23-32-33(35(30)41)29-20-12-13-21-31(29)39(32)2)38-24-40(25)37(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,30,36,42H,22-23H2,1-2H3.
What are the key properties of 3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one?
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 551.69 g/mol, XLogP of 7.00, 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]-9-methyl-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 14233885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).