5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione

C29H29N9O3 — CID 158443084

About 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione (PubChem CID 158443084) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione.

Molecular Properties

• Compound Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
• PubChem CID: 158443084
• Molecular Formula: C29H29N9O3
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
• SMILES: CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)ccc21
• InChI: InChI=1S/C29H29N9O3/c1-34(2)14-15-35-13-10-19-16-20(6-7-22(19)35)31-29-30-17-21-26(33-29)38-24-9-8-23-27(32-24)36(25(39)18-41-23)11-4-3-5-12-37(38)28(21)40/h3,5-10,13,16-17H,4,11-12,14-15,18H2,1-2H3,(H,30,31,33)
• InChIKey: ZMMODLKROIPYMP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The IUPAC name of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione (CID 158443084) is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione.

What is the SMILES notation for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The canonical SMILES for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione is CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)ccc21.

What is the InChIKey of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The InChIKey is ZMMODLKROIPYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3/c1-34(2)14-15-35-13-10-19-16-20(6-7-22(19)35)31-29-30-17-21-26(33-29)38-24-9-8-23-27(32-24)36(25(39)18-41-23)11-4-3-5-12-37(38)28(21)40/h3,5-10,13,16-17H,4,11-12,14-15,18H2,1-2H3,(H,30,31,33).

What are the key properties of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione has a molecular weight of 551.61 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione is sourced from PubChem (CID 158443084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).