(20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate

C46H45N3O7 — CID 56674379

About (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate

(20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate (PubChem CID 56674379) has the molecular formula C46H45N3O7 and a molecular weight of 751.88 g/mol. Its IUPAC name is (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate
• PubChem CID: 56674379
• Molecular Formula: C46H45N3O7
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.33
• IUPAC Name: (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate
• SMILES: COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(OC(=O)c5cc6ccccc6[nH]5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C46H45N3O7/c1-48-18-16-29-24-39(51-3)41-26-33(29)36(48)20-27-10-13-32(14-11-27)54-40-22-28(12-15-38(40)56-46(50)35-23-30-8-6-7-9-34(30)47-35)21-37-43-31(17-19-49(37)2)25-42(52-4)44(53-5)45(43)55-41/h6-15,22-26,36-37,47H,16-21H2,1-5H3
• InChIKey: PAADDBVCBWRBBU-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 94.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate?

The IUPAC name of (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate (CID 56674379) is (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate.

What is the SMILES notation for (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate?

The canonical SMILES for (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate is COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(OC(=O)c5cc6ccccc6[nH]5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.

What is the InChIKey of (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate?

The InChIKey is PAADDBVCBWRBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N3O7/c1-48-18-16-29-24-39(51-3)41-26-33(29)36(48)20-27-10-13-32(14-11-27)54-40-22-28(12-15-38(40)56-46(50)35-23-30-8-6-7-9-34(30)47-35)21-37-43-31(17-19-49(37)2)25-42(52-4)44(53-5)45(43)55-41/h6-15,22-26,36-37,47H,16-21H2,1-5H3.

What are the key properties of (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate?

(20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate has a molecular weight of 751.88 g/mol, XLogP of 8.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) 1H-indole-2-carboxylate is sourced from PubChem (CID 56674379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).