[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C28H23N3O5 — CID 55937503

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55937503) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 55937503
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: N#CCCn1cc(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c2ccccc21
• InChI: InChI=1S/C28H23N3O5/c29-12-6-13-30-17-22(21-9-3-4-10-23(21)30)25(32)18-36-28(34)24-15-19-7-1-2-8-20(19)16-31(24)27(33)26-11-5-14-35-26/h1-5,7-11,14,17,24H,6,13,15-16,18H2/t24-/m0/s1
• InChIKey: NHJQUDMKQLGTBZ-DEOSSOPVSA-N
• XLogP: 4.14
• TPSA: 105.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55937503) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is N#CCCn1cc(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)c2ccccc21.

What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is NHJQUDMKQLGTBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23N3O5/c29-12-6-13-30-17-22(21-9-3-4-10-23(21)30)25(32)18-36-28(34)24-15-19-7-1-2-8-20(19)16-31(24)27(33)26-11-5-14-35-26/h1-5,7-11,14,17,24H,6,13,15-16,18H2/t24-/m0/s1.

What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55937503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).