2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane

C33H42N4S — CID 129303922

About 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane (PubChem CID 129303922) has the molecular formula C33H42N4S and a molecular weight of 526.79 g/mol. Its IUPAC name is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane.

Molecular Properties

• Compound Name: 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
• PubChem CID: 129303922
• Molecular Formula: C33H42N4S
• Molecular Weight: 526.79 g/mol
• Exact Mass: 526.31
• IUPAC Name: 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
• SMILES: CC(C)S(C#Cc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12)(C(C)C)C(C)C
• InChI: InChI=1S/C33H42N4S/c1-23(2)38(24(3)4,25(5)6)21-15-27-14-16-34-33-32(27)30-22-28(10-13-31(30)35-33)26-8-11-29(12-9-26)37-19-17-36(7)18-20-37/h8-14,16,22-25H,17-20H2,1-7H3,(H,34,35)
• InChIKey: SBIYVJKTMGOZOS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 35.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?

The IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane (CID 129303922) is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane.

What is the SMILES notation for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?

The canonical SMILES for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane is CC(C)S(C#Cc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12)(C(C)C)C(C)C.

What is the InChIKey of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?

The InChIKey is SBIYVJKTMGOZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4S/c1-23(2)38(24(3)4,25(5)6)21-15-27-14-16-34-33-32(27)30-22-28(10-13-31(30)35-33)26-8-11-29(12-9-26)37-19-17-36(7)18-20-37/h8-14,16,22-25H,17-20H2,1-7H3,(H,34,35).

What are the key properties of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane has a molecular weight of 526.79 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 129303922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).