N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

C31H36N6O4 — CID 159548540

About N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide

N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (PubChem CID 159548540) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• PubChem CID: 159548540
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
• SMILES: CCNC(C#N)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C31H36N6O4/c1-3-33-26(17-32)24(14-20-12-13-34-29(20)38)36-30(39)27-15-21(19-8-5-4-6-9-19)18-37(27)31(40)25-16-22-23(35-25)10-7-11-28(22)41-2/h4-11,16,20-21,24,26-27,33,35H,3,12-15,18H2,1-2H3,(H,34,38)(H,36,39)
• InChIKey: MFCGRRYOEADSEV-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 139.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide (CID 159548540) is N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is CCNC(C#N)C(CC1CCNC1=O)NC(=O)C1CC(c2ccccc2)CN1C(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

The InChIKey is MFCGRRYOEADSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-3-33-26(17-32)24(14-20-12-13-34-29(20)38)36-30(39)27-15-21(19-8-5-4-6-9-19)18-37(27)31(40)25-16-22-23(35-25)10-7-11-28(22)41-2/h4-11,16,20-21,24,26-27,33,35H,3,12-15,18H2,1-2H3,(H,34,38)(H,36,39).

What are the key properties of N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide?

N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-1-(ethylamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 159548540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).