3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine

C25H31Cl2N3OS — CID 166658512

About 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine

3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine (PubChem CID 166658512) has the molecular formula C25H31Cl2N3OS and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine.

Molecular Properties

• Compound Name: 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
• PubChem CID: 166658512
• Molecular Formula: C25H31Cl2N3OS
• Molecular Weight: 492.52 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine
• SMILES: Clc1ccc2[nH]cc(CCCNSc3ccc(OCCCN4CCC(Cl)CC4)cc3)c2c1
• InChI: InChI=1S/C25H31Cl2N3OS/c26-20-10-14-30(15-11-20)13-2-16-31-22-5-7-23(8-6-22)32-29-12-1-3-19-18-28-25-9-4-21(27)17-24(19)25/h4-9,17-18,20,28-29H,1-3,10-16H2
• InChIKey: AHMRIHSDRQXIEI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine?

The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine (CID 166658512) is 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine.

What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine?

The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine is Clc1ccc2[nH]cc(CCCNSc3ccc(OCCCN4CCC(Cl)CC4)cc3)c2c1.

What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine?

The InChIKey is AHMRIHSDRQXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3OS/c26-20-10-14-30(15-11-20)13-2-16-31-22-5-7-23(8-6-22)32-29-12-1-3-19-18-28-25-9-4-21(27)17-24(19)25/h4-9,17-18,20,28-29H,1-3,10-16H2.

What are the key properties of 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine?

3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine has a molecular weight of 492.52 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1H-indol-3-yl)-N-[4-[3-(4-chloropiperidin-1-yl)propoxy]phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 166658512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).