2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C29H22ClN5OS — CID 14851877

About 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 14851877) has the molecular formula C29H22ClN5OS and a molecular weight of 524.05 g/mol. Its IUPAC name is 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
• PubChem CID: 14851877
• Molecular Formula: C29H22ClN5OS
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
• SMILES: Cc1nnc2n1-c1sc(C#CCC34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C29H22ClN5OS/c1-17-33-34-24-16-31-26(20-10-2-3-11-22(20)30)21-15-19(37-27(21)35(17)24)9-6-14-29-13-5-8-18-7-4-12-23(25(18)29)32-28(29)36/h2-4,7,10-12,15H,5,8,13-14,16H2,1H3,(H,32,36)
• InChIKey: GNTFXSAAQPPTCU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?

The IUPAC name of 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 14851877) is 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

What is the SMILES notation for 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?

The canonical SMILES for 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1nnc2n1-c1sc(C#CCC34CCCc5cccc(c53)NC4=O)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?

The InChIKey is GNTFXSAAQPPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5OS/c1-17-33-34-24-16-31-26(20-10-2-3-11-22(20)30)21-15-19(37-27(21)35(17)24)9-6-14-29-13-5-8-18-7-4-12-23(25(18)29)32-28(29)36/h2-4,7,10-12,15H,5,8,13-14,16H2,1H3,(H,32,36).

What are the key properties of 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?

2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 524.05 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2a-[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]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 14851877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).