(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate

C73H58F3N9O12 — CID 159276505

About (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate

(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate (PubChem CID 159276505) has the molecular formula C73H58F3N9O12 and a molecular weight of 1310.31 g/mol. Its IUPAC name is (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
• PubChem CID: 159276505
• Molecular Formula: C73H58F3N9O12
• Molecular Weight: 1310.31 g/mol
• Exact Mass: 1309.42
• IUPAC Name: (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate
• SMILES: CCOC(=O)c1cc(CC)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.NC(=O)c1c(C=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.NC(=O)c1cn2c(c1C(N)=O)Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24N2O4.C24H16F3N3O4.C23H18N4O4/c1-3-16-12-19(26(29)30-4-2)21-13-18-17-7-5-6-8-20(17)27-24(18)25(28(16)21)15-9-10-22-23(11-15)32-14-31-22;25-24(26,27)22-14(9-31)19(23(28)32)16-8-13-12-3-1-2-4-15(12)29-20(13)21(30(16)22)11-5-6-17-18(7-11)34-10-33-17;24-22(28)14-9-27-16(19(14)23(25)29)8-13-12-3-1-2-4-15(12)26-20(13)21(27)11-5-6-17-18(7-11)31-10-30-17/h5-12,25,27H,3-4,13-14H2,1-2H3;1-7,9,21,29H,8,10H2,(H2,28,32);1-7,9,21,26H,8,10H2,(H2,24,28)(H2,25,29)/t25-;2*21-/m111/s1
• InChIKey: KYJHRLHQLRTSLH-YMZLNEMRSA-N
• XLogP: 11.59
• TPSA: 290.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1310.31
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate?

The IUPAC name of (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate (CID 159276505) is (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate.

What is the SMILES notation for (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate?

The canonical SMILES for (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate is CCOC(=O)c1cc(CC)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.NC(=O)c1c(C=O)c(C(F)(F)F)n2c1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.NC(=O)c1cn2c(c1C(N)=O)Cc1c([nH]c3ccccc13)[C@H]2c1ccc2c(c1)OCO2.

What is the InChIKey of (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate?

The InChIKey is KYJHRLHQLRTSLH-YMZLNEMRSA-N. The full InChI is InChI=1S/C26H24N2O4.C24H16F3N3O4.C23H18N4O4/c1-3-16-12-19(26(29)30-4-2)21-13-18-17-7-5-6-8-20(17)27-24(18)25(28(16)21)15-9-10-22-23(11-15)32-14-31-22;25-24(26,27)22-14(9-31)19(23(28)32)16-8-13-12-3-1-2-4-15(12)29-20(13)21(30(16)22)11-5-6-17-18(7-11)34-10-33-17;24-22(28)14-9-27-16(19(14)23(25)29)8-13-12-3-1-2-4-15(12)26-20(13)21(27)11-5-6-17-18(7-11)31-10-30-17/h5-12,25,27H,3-4,13-14H2,1-2H3;1-7,9,21,29H,8,10H2,(H2,28,32);1-7,9,21,26H,8,10H2,(H2,24,28)(H2,25,29)/t25-;2*21-/m111/s1.

What are the key properties of (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate?

(10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate has a molecular weight of 1310.31 g/mol, XLogP of 11.59, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-10-(1,3-benzodioxol-5-yl)-9,10-dihydro-4H-indolizino[6,7-b]indole-2,3-dicarboxamide;(10R)-10-(1,3-benzodioxol-5-yl)-2-formyl-1-(trifluoromethyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide;ethyl (10R)-10-(1,3-benzodioxol-5-yl)-1-ethyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxylate is sourced from PubChem (CID 159276505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).