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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one

C30H24ClN5OS — CID 14851880

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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (PubChem CID 14851880) has the molecular formula C30H24ClN5OS and a molecular weight of 538.08 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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
• PubChem CID: 14851880
• Molecular Formula: C30H24ClN5OS
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.14
• 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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one
• SMILES: Cc1nnc2n1-c1sc(C#CCN3C(=O)C4(C)CCCc5cccc3c54)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C30H24ClN5OS/c1-18-33-34-25-17-32-27(21-11-3-4-12-23(21)31)22-16-20(38-28(22)36(18)25)10-7-15-35-24-13-5-8-19-9-6-14-30(2,26(19)24)29(35)37/h3-5,8,11-13,16H,6,9,14-15,17H2,1-2H3
• InChIKey: LWZNSCJSXYKWAF-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	5.63
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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one (CID 14851880) 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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is Cc1nnc2n1-c1sc(C#CCN3C(=O)C4(C)CCCc5cccc3c54)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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one?

The InChIKey is LWZNSCJSXYKWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5OS/c1-18-33-34-25-17-32-27(21-11-3-4-12-23(21)31)22-16-20(38-28(22)36(18)25)10-7-15-35-24-13-5-8-19-9-6-14-30(2,26(19)24)29(35)37/h3-5,8,11-13,16H,6,9,14-15,17H2,1-2H3.

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]-2a-methyl-4,5-dihydro-3H-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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one has a molecular weight of 538.08 g/mol, XLogP of 5.63, 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]-2a-methyl-4,5-dihydro-3H-benzo[cd]indol-2-one is sourced from PubChem (CID 14851880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).