(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

C21H24ClN5O2 — CID 96556893

About (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide (PubChem CID 96556893) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 96556893
• Molecular Formula: C21H24ClN5O2
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.16
• IUPAC Name: (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4ccc(Cl)nn4)C3)c2c1
• InChI: InChI=1S/C21H24ClN5O2/c1-29-16-4-5-18-17(11-16)14(12-24-18)8-9-23-21(28)15-3-2-10-27(13-15)20-7-6-19(22)25-26-20/h4-7,11-12,15,24H,2-3,8-10,13H2,1H3,(H,23,28)/t15-/m0/s1
• InChIKey: DWHQMBIFMAPFNZ-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide (CID 96556893) is (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide is COc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4ccc(Cl)nn4)C3)c2c1.

What is the InChIKey of (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is DWHQMBIFMAPFNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-29-16-4-5-18-17(11-16)14(12-24-18)8-9-23-21(28)15-3-2-10-27(13-15)20-7-6-19(22)25-26-20/h4-7,11-12,15,24H,2-3,8-10,13H2,1H3,(H,23,28)/t15-/m0/s1.

What are the key properties of (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide?

(3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(6-chloropyridazin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 96556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).