About benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate (PubChem CID 69201935) has the molecular formula C38H36N4O4
and a molecular weight of 612.73 g/mol. Its IUPAC name is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate.
Molecular Properties
| Compound Name | benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate |
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| PubChem CID | 69201935 |
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| Molecular Formula | C38H36N4O4 |
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| Molecular Weight | 612.73 g/mol |
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| Exact Mass | 612.27 |
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| IUPAC Name | benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate |
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| SMILES | CCNC(=O)CNC(=O)c1ccc(C(CC)c2c[nH]c3cc(C#N)ccc23)c(-c2ccc(C)cc2C(=O)OCc2ccccc2)c1 |
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| InChI | InChI=1S/C38H36N4O4/c1-4-28(34-21-41-35-18-26(20-39)12-15-31(34)35)29-16-13-27(37(44)42-22-36(43)40-5-2)19-32(29)30-14-11-24(3)17-33(30)38(45)46-23-25-9-7-6-8-10-25/h6-19,21,28,41H,4-5,22-23H2,1-3H3,(H,40,43)(H,42,44) |
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| InChIKey | RAWFIQBTRLVBQN-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 124.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.73 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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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-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate?
The IUPAC name of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate (CID 69201935) is benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate is CCNC(=O)CNC(=O)c1ccc(C(CC)c2c[nH]c3cc(C#N)ccc23)c(-c2ccc(C)cc2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate?
The InChIKey is RAWFIQBTRLVBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-4-28(34-21-41-35-18-26(20-39)12-15-31(34)35)29-16-13-27(37(44)42-22-36(43)40-5-2)19-32(29)30-14-11-24(3)17-33(30)38(45)46-23-25-9-7-6-8-10-25/h6-19,21,28,41H,4-5,22-23H2,1-3H3,(H,40,43)(H,42,44).
What are the key properties of benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate?
benzyl 2-[2-[1-(6-cyano-1H-indol-3-yl)propyl]-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate has a molecular weight of 612.73 g/mol, XLogP of 6.78, 11 rotatable bonds, 3 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-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]-5-methylbenzoate is sourced from PubChem (CID 69201935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).