2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

C33H32N6O3 — CID 174673798

About 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide

2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 174673798) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 174673798
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(C(C(N)=O)=C3CCNCC3)cc2c1N1CCc2ccc(-n3cccc3)cc21
• InChI: InChI=1S/C33H32N6O3/c34-18-23-19-37-28-17-30(42-25-8-14-41-20-25)27(31(33(35)40)22-5-9-36-10-6-22)16-26(28)32(23)39-13-7-21-3-4-24(15-29(21)39)38-11-1-2-12-38/h1-4,11-12,15-17,19,25,36H,5-10,13-14,20H2,(H2,35,40)
• InChIKey: VCLKQHVFPPXYFI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The IUPAC name of 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 174673798) is 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

What is the SMILES notation for 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The canonical SMILES for 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is N#Cc1cnc2cc(OC3CCOC3)c(C(C(N)=O)=C3CCNCC3)cc2c1N1CCc2ccc(-n3cccc3)cc21.

What is the InChIKey of 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

The InChIKey is VCLKQHVFPPXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c34-18-23-19-37-28-17-30(42-25-8-14-41-20-25)27(31(33(35)40)22-5-9-36-10-6-22)16-26(28)32(23)39-13-7-21-3-4-24(15-29(21)39)38-11-1-2-12-38/h1-4,11-12,15-17,19,25,36H,5-10,13-14,20H2,(H2,35,40).

What are the key properties of 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide?

2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 560.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-7-(oxolan-3-yloxy)-4-(6-pyrrol-1-yl-2,3-dihydroindol-1-yl)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 174673798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).