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

C29H28ClN5O3 — CID 56591962

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

N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (PubChem CID 56591962) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

Molecular Properties

• Compound Name: N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• PubChem CID: 56591962
• Molecular Formula: C29H28ClN5O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide
• SMILES: N#Cc1cnc2cc(OC3CCOC3)c(NC(=O)C=C3CCNCC3)cc2c1N1CCc2ccc(Cl)cc21
• InChI: InChI=1S/C29H28ClN5O3/c30-21-2-1-19-5-9-35(26(19)12-21)29-20(15-31)16-33-24-14-27(38-22-6-10-37-17-22)25(13-23(24)29)34-28(36)11-18-3-7-32-8-4-18/h1-2,11-14,16,22,32H,3-10,17H2,(H,34,36)
• InChIKey: SCUHBSFHLNWFLE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide (CID 56591962) is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide.

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

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

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

The InChIKey is SCUHBSFHLNWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c30-21-2-1-19-5-9-35(26(19)12-21)29-20(15-31)16-33-24-14-27(38-22-6-10-37-17-22)25(13-23(24)29)34-28(36)11-18-3-7-32-8-4-18/h1-2,11-14,16,22,32H,3-10,17H2,(H,34,36).

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

N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide has a molecular weight of 530.03 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-2-piperidin-4-ylideneacetamide is sourced from PubChem (CID 56591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).