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

C40H39N3O5 — CID 69202156

IUPACbenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)N(C)C(=O)OC(C)(C)C)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C40H39N3O5/c1-7-29(35-23-42-36-20-27(22-41)14-17-32(35)36)30-18-15-28(37(44)43(6)39(46)48-40(3,4)5)21-33(30)31-16-13-25(2)19-34(31)38(45)47-24-26-11-9-8-10-12-26/h8-21,23,29,42H,7,24H2,1-6H3
InChIKeyIRADGUFGZYCSHS-UHFFFAOYSA-N
MW641.77 g/mol
LogP8.92
Rot. Bonds8

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

benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate (PubChem CID 69202156) has the molecular formula C40H39N3O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate
PubChem CID69202156
Molecular FormulaC40H39N3O5
Molecular Weight641.77 g/mol
Exact Mass641.29
IUPAC Namebenzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate
SMILESCCC(c1ccc(C(=O)N(C)C(=O)OC(C)(C)C)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C40H39N3O5/c1-7-29(35-23-42-36-20-27(22-41)14-17-32(35)36)30-18-15-28(37(44)43(6)39(46)48-40(3,4)5)21-33(30)31-16-13-25(2)19-34(31)38(45)47-24-26-11-9-8-10-12-26/h8-21,23,29,42H,7,24H2,1-6H3
InChIKeyIRADGUFGZYCSHS-UHFFFAOYSA-N
XLogP8.92
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate?
The IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate (CID 69202156) is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate is CCC(c1ccc(C(=O)N(C)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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate?
The InChIKey is IRADGUFGZYCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O5/c1-7-29(35-23-42-36-20-27(22-41)14-17-32(35)36)30-18-15-28(37(44)43(6)39(46)48-40(3,4)5)21-33(30)31-16-13-25(2)19-34(31)38(45)47-24-26-11-9-8-10-12-26/h8-21,23,29,42H,7,24H2,1-6H3.
What are the key properties of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate?
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate has a molecular weight of 641.77 g/mol, XLogP of 8.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]phenyl]-5-methylbenzoate is sourced from PubChem (CID 69202156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).