1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one

C33H34N6OS — CID 66877429

About 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one

1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 66877429) has the molecular formula C33H34N6OS and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 66877429
• Molecular Formula: C33H34N6OS
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCCCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)C1
• InChI: InChI=1S/C33H34N6OS/c40-30(10-7-17-37-15-5-2-6-16-37)39-19-14-27-29(22-39)41-33-31(27)32(34-23-35-33)36-26-11-12-28-25(20-26)13-18-38(28)21-24-8-3-1-4-9-24/h1,3-4,7-13,18,20,23H,2,5-6,14-17,19,21-22H2,(H,34,35,36)
• InChIKey: ZLRQNQFDHSHVMZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The IUPAC name of 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 66877429) is 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one.

What is the SMILES notation for 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The canonical SMILES for 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one is O=C(C=CCN1CCCCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c23)C1.

What is the InChIKey of 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The InChIKey is ZLRQNQFDHSHVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6OS/c40-30(10-7-17-37-15-5-2-6-16-37)39-19-14-27-29(22-39)41-33-31(27)32(34-23-35-33)36-26-11-12-28-25(20-26)13-18-38(28)21-24-8-3-1-4-9-24/h1,3-4,7-13,18,20,23H,2,5-6,14-17,19,21-22H2,(H,34,35,36).

What are the key properties of 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 562.74 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1-benzylindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 66877429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).