(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate

C29H20N2O3 — CID 57396482

IUPAC(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3
InChIKeyPDDFVKPTBSMTNX-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.37
Rot. Bonds5

About (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate

(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate (PubChem CID 57396482) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
PubChem CID57396482
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3
InChIKeyPDDFVKPTBSMTNX-UHFFFAOYSA-N
XLogP6.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889248
(7-Cyano-2,3-diphenylindolizin-1-yl) acetate
CID 10066595
methyl 4-(2-hydroxy-3-((2-hydroxy-3-(1H-indol-1-y
CID 12005941
2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]furo[3,2-b]pyridine
CID 24819159
4-(1-Phenylpiperidin-4-yl)pyridin-3-yl 4-ethoxybenzoate
CID 166429596
4-(1-phenyl-1H-pyrazol-4-yl)pyridin-3-yl 4-ethoxybenzoate
CID 166429598
6-Methylpyridin-3-yl 4-butoxybenzoate
CID 3245584
(7-Formyl-2,3-diphenylindolizin-1-yl) acetate
CID 9820017
7-Acetyl-2,3-diphenylindolizin-1-yl acetate
CID 13697758
ethyl 3-cyano-5-methyl-4-(4-phenoxyphenoxy)H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791606
methyl 1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylate
CID 951968
(7-Benzoyl-2,3-diphenylindolizin-1-yl) acetate
CID 10477852

Frequently Asked Questions

What is the IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate (CID 57396482) is (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate.
What is the SMILES notation for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The canonical SMILES for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1.
What is the InChIKey of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The InChIKey is PDDFVKPTBSMTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3.
What are the key properties of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate has a molecular weight of 444.49 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate is sourced from PubChem (CID 57396482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).