1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one

C35H31N3O — CID 21273246

IUPAC1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
SMILESCc1c(CCC(=O)c2cn(C)c3ccccc23)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N3O/c1-26-32(22-23-34(39)31-24-37(2)33-21-13-12-20-30(31)33)36-25-38(26)35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24-25H,22-23H2,1-2H3
InChIKeyUTYTWXRBYJWFHI-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.34
Rot. Bonds8

About 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one

1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one (PubChem CID 21273246) has the molecular formula C35H31N3O and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
PubChem CID21273246
Molecular FormulaC35H31N3O
Molecular Weight509.65 g/mol
Exact Mass509.25
IUPAC Name1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one
SMILESCc1c(CCC(=O)c2cn(C)c3ccccc23)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31N3O/c1-26-32(22-23-34(39)31-24-37(2)33-21-13-12-20-30(31)33)36-25-38(26)35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24-25H,22-23H2,1-2H3
InChIKeyUTYTWXRBYJWFHI-UHFFFAOYSA-N
XLogP7.34
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.34
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 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one?
The IUPAC name of 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one (CID 21273246) is 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one?
The canonical SMILES for 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one is Cc1c(CCC(=O)c2cn(C)c3ccccc23)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one?
The InChIKey is UTYTWXRBYJWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O/c1-26-32(22-23-34(39)31-24-37(2)33-21-13-12-20-30(31)33)36-25-38(26)35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29/h3-21,24-25H,22-23H2,1-2H3.
What are the key properties of 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one?
1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one has a molecular weight of 509.65 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-3-(5-methyl-1-tritylimidazol-4-yl)propan-1-one is sourced from PubChem (CID 21273246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).