(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol

C23H30N4O3 — CID 137356473

About (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol

(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol (PubChem CID 137356473) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
• PubChem CID: 137356473
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol
• SMILES: COc1cc2c(cc1OCCCN1CCCC1)[nH]c1ccnc(N3CC[C@H](O)C3)c12
• InChI: InChI=1S/C23H30N4O3/c1-29-20-13-17-19(14-21(20)30-12-4-10-26-8-2-3-9-26)25-18-5-7-24-23(22(17)18)27-11-6-16(28)15-27/h5,7,13-14,16,25,28H,2-4,6,8-12,15H2,1H3/t16-/m0/s1
• InChIKey: ZWEGXAGBPRETJW-INIZCTEOSA-N
• XLogP: 3.16
• TPSA: 73.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol?

The IUPAC name of (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol (CID 137356473) is (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol is COc1cc2c(cc1OCCCN1CCCC1)[nH]c1ccnc(N3CC[C@H](O)C3)c12.

What is the InChIKey of (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol?

The InChIKey is ZWEGXAGBPRETJW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-29-20-13-17-19(14-21(20)30-12-4-10-26-8-2-3-9-26)25-18-5-7-24-23(22(17)18)27-11-6-16(28)15-27/h5,7,13-14,16,25,28H,2-4,6,8-12,15H2,1H3/t16-/m0/s1.

What are the key properties of (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol?

(3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol has a molecular weight of 410.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-5H-pyrido[4,3-b]indol-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 137356473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).