N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

C27H27N5O5 — CID 166749434

About N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide

N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166749434) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166749434
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(C(=O)NC(C#N)CC3CCNC3=O)C3Cc4ccccc4O3)cc12
• InChI: InChI=1S/C27H27N5O5/c1-36-22-8-4-6-19-18(22)13-20(31-19)26(34)32-24(23-12-15-5-2-3-7-21(15)37-23)27(35)30-17(14-28)11-16-9-10-29-25(16)33/h2-8,13,16-17,23-24,31H,9-12H2,1H3,(H,29,33)(H,30,35)(H,32,34)
• InChIKey: DVVXWYIJQSBWIR-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 145.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide (CID 166749434) is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(C(=O)NC(C#N)CC3CCNC3=O)C3Cc4ccccc4O3)cc12.

What is the InChIKey of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is DVVXWYIJQSBWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-36-22-8-4-6-19-18(22)13-20(31-19)26(34)32-24(23-12-15-5-2-3-7-21(15)37-23)27(35)30-17(14-28)11-16-9-10-29-25(16)33/h2-8,13,16-17,23-24,31H,9-12H2,1H3,(H,29,33)(H,30,35)(H,32,34).

What are the key properties of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide?

N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-1-(2,3-dihydro-1-benzofuran-2-yl)-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166749434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).