1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one

C29H18ClN5OS — CID 14851860

About 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one

1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one (PubChem CID 14851860) has the molecular formula C29H18ClN5OS and a molecular weight of 520.02 g/mol. Its IUPAC name is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one
• PubChem CID: 14851860
• Molecular Formula: C29H18ClN5OS
• Molecular Weight: 520.02 g/mol
• Exact Mass: 519.09
• IUPAC Name: 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one
• SMILES: Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C29H18ClN5OS/c1-17-32-33-25-16-31-27(20-10-2-3-12-23(20)30)22-15-19(37-29(22)35(17)25)9-6-14-34-24-13-5-8-18-7-4-11-21(26(18)24)28(34)36/h2-5,7-8,10-13,15H,14,16H2,1H3
• InChIKey: ULEXNLGTXZPMKB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.02
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one?

The IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one (CID 14851860) is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one?

The canonical SMILES for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one?

The InChIKey is ULEXNLGTXZPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN5OS/c1-17-32-33-25-16-31-27(20-10-2-3-12-23(20)30)22-15-19(37-29(22)35(17)25)9-6-14-34-24-13-5-8-18-7-4-11-21(26(18)24)28(34)36/h2-5,7-8,10-13,15H,14,16H2,1H3.

What are the key properties of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one?

1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one has a molecular weight of 520.02 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]benzo[cd]indol-2-one is sourced from PubChem (CID 14851860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).