5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C30H31N9O3 — CID 158148110

About 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 158148110) has the molecular formula C30H31N9O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

• Compound Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• PubChem CID: 158148110
• Molecular Formula: C30H31N9O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.25
• IUPAC Name: 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)ccc21
• InChI: InChI=1S/C30H31N9O3/c1-35(2)15-16-36-14-11-20-17-21(7-8-23(20)36)32-30-31-18-22-27(34-30)39-25-10-9-24-28(33-25)37(26(40)19-42-24)12-5-3-4-6-13-38(39)29(22)41/h4,6-11,14,17-18H,3,5,12-13,15-16,19H2,1-2H3,(H,31,32,34)
• InChIKey: NLXPXYGELKMPQJ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	3.31
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]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The IUPAC name of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 158148110) is 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

What is the SMILES notation for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The canonical SMILES for 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CN(C)CCn1ccc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCCC=CC5)C(=O)CO4)ccc21.

What is the InChIKey of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The InChIKey is NLXPXYGELKMPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O3/c1-35(2)15-16-36-14-11-20-17-21(7-8-23(20)36)32-30-31-18-22-27(34-30)39-25-10-9-24-28(33-25)37(26(40)19-42-24)12-5-3-4-6-13-38(39)29(22)41/h4,6-11,14,17-18H,3,5,12-13,15-16,19H2,1-2H3,(H,31,32,34).

What are the key properties of 5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 565.64 g/mol, XLogP of 3.31, 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]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 158148110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).