benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate

C38H36N2O4 — CID 69202091

IUPACbenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)OC(C)(C)C)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C38H36N2O4/c1-6-28(34-22-40-35-19-26(21-39)13-16-31(34)35)29-17-14-27(36(41)44-38(3,4)5)20-32(29)30-15-12-24(2)18-33(30)37(42)43-23-25-10-8-7-9-11-25/h7-20,22,28,40H,6,23H2,1-5H3
InChIKeyRASGXQARDKXZHV-UHFFFAOYSA-N
MW584.72 g/mol
LogP8.87
Rot. Bonds8

About benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate

benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate (PubChem CID 69202091) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate
PubChem CID69202091
Molecular FormulaC38H36N2O4
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)OC(C)(C)C)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C38H36N2O4/c1-6-28(34-22-40-35-19-26(21-39)13-16-31(34)35)29-17-14-27(36(41)44-38(3,4)5)20-32(29)30-15-12-24(2)18-33(30)37(42)43-23-25-10-8-7-9-11-25/h7-20,22,28,40H,6,23H2,1-5H3
InChIKeyRASGXQARDKXZHV-UHFFFAOYSA-N
XLogP8.87
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate?
The IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate (CID 69202091) is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate is CCC(c1ccc(C(=O)OC(C)(C)C)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate?
The InChIKey is RASGXQARDKXZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-6-28(34-22-40-35-19-26(21-39)13-16-31(34)35)29-17-14-27(36(41)44-38(3,4)5)20-32(29)30-15-12-24(2)18-33(30)37(42)43-23-25-10-8-7-9-11-25/h7-20,22,28,40H,6,23H2,1-5H3.
What are the key properties of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate?
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate has a molecular weight of 584.72 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-5-methylbenzoate is sourced from PubChem (CID 69202091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).