ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate

C27H23N3O3 — CID 58437553

IUPACethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(C(=O)N(C)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H23N3O3/c1-3-33-27(32)20-9-12-23(13-10-20)30-18-22(16-28)24-15-21(11-14-25(24)30)26(31)29(2)17-19-7-5-4-6-8-19/h4-15,18H,3,17H2,1-2H3
InChIKeyYFWMVHZPAPXMDM-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.95
Rot. Bonds6

About ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate

ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate (PubChem CID 58437553) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
PubChem CID58437553
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Nameethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3cc(C(=O)N(C)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H23N3O3/c1-3-33-27(32)20-9-12-23(13-10-20)30-18-22(16-28)24-15-21(11-14-25(24)30)26(31)29(2)17-19-7-5-4-6-8-19/h4-15,18H,3,17H2,1-2H3
InChIKeyYFWMVHZPAPXMDM-UHFFFAOYSA-N
XLogP4.95
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate (CID 58437553) is ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c3cc(C(=O)N(C)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate?
The InChIKey is YFWMVHZPAPXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-3-33-27(32)20-9-12-23(13-10-20)30-18-22(16-28)24-15-21(11-14-25(24)30)26(31)29(2)17-19-7-5-4-6-8-19/h4-15,18H,3,17H2,1-2H3.
What are the key properties of ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate?
ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[benzyl(methyl)carbamoyl]-3-cyanoindol-1-yl]benzoate is sourced from PubChem (CID 58437553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).