5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one

C31H36N8O2 — CID 159940044

About 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one (PubChem CID 159940044) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one.

Molecular Properties

• Compound Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one
• PubChem CID: 159940044
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one
• SMILES: CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(C)OCCCC=CC5)ccc21
• InChI: InChI=1S/C31H36N8O2/c1-31(2)26-10-9-11-27(34-26)39-28-24(29(40)38(39)15-7-5-6-8-19-41-31)21-32-30(35-28)33-23-12-13-25-22(20-23)14-16-37(25)18-17-36(3)4/h5,7,9-14,16,20-21H,6,8,15,17-19H2,1-4H3,(H,32,33,35)
• InChIKey: IZVVHHYCXFUZLS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one?

The IUPAC name of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one (CID 159940044) is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one.

What is the SMILES notation for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one?

The canonical SMILES for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one is CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(C)OCCCC=CC5)ccc21.

What is the InChIKey of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one?

The InChIKey is IZVVHHYCXFUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-31(2)26-10-9-11-27(34-26)39-28-24(29(40)38(39)15-7-5-6-8-19-41-31)21-32-30(35-28)33-23-12-13-25-22(20-23)14-16-37(25)18-17-36(3)4/h5,7,9-14,16,20-21H,6,8,15,17-19H2,1-4H3,(H,32,33,35).

What are the key properties of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one?

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one has a molecular weight of 552.68 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one is sourced from PubChem (CID 159940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).