benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate

C33H28N2O2 — CID 91491608

IUPACbenzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate
SMILESCCC(c1c(C)ccc(-c2ccccc2)c1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C33H28N2O2/c1-3-26(29-20-35-30-18-24(19-34)15-17-28(29)30)31-22(2)14-16-27(25-12-8-5-9-13-25)32(31)33(36)37-21-23-10-6-4-7-11-23/h4-18,20,26,35H,3,21H2,1-2H3
InChIKeyXLTLYJKFHWBXAF-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.91
Rot. Bonds7

About benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate

benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate (PubChem CID 91491608) has the molecular formula C33H28N2O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate
PubChem CID91491608
Molecular FormulaC33H28N2O2
Molecular Weight484.60 g/mol
Exact Mass484.22
IUPAC Namebenzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate
SMILESCCC(c1c(C)ccc(-c2ccccc2)c1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C33H28N2O2/c1-3-26(29-20-35-30-18-24(19-34)15-17-28(29)30)31-22(2)14-16-27(25-12-8-5-9-13-25)32(31)33(36)37-21-23-10-6-4-7-11-23/h4-18,20,26,35H,3,21H2,1-2H3
InChIKeyXLTLYJKFHWBXAF-UHFFFAOYSA-N
XLogP7.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate?
The IUPAC name of benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate (CID 91491608) is benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate.
What is the SMILES notation for benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate?
The canonical SMILES for benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate is CCC(c1c(C)ccc(-c2ccccc2)c1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate?
The InChIKey is XLTLYJKFHWBXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2/c1-3-26(29-20-35-30-18-24(19-34)15-17-28(29)30)31-22(2)14-16-27(25-12-8-5-9-13-25)32(31)33(36)37-21-23-10-6-4-7-11-23/h4-18,20,26,35H,3,21H2,1-2H3.
What are the key properties of benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate?
benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate has a molecular weight of 484.60 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(6-cyano-1H-indol-3-yl)propyl]-3-methyl-6-phenylbenzoate is sourced from PubChem (CID 91491608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).