4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

C41H46N10O8S — CID 10056337

About 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (PubChem CID 10056337) has the molecular formula C41H46N10O8S and a molecular weight of 838.95 g/mol. Its IUPAC name is 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• PubChem CID: 10056337
• Molecular Formula: C41H46N10O8S
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.32
• IUPAC Name: 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• SMILES: C=C1NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c(C)[nH]c3cccc(OC)c23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C41H46N10O8S/c1-20-26(35-28(44-20)12-9-13-32(35)59-6)15-30-37(55)43-17-33(52)45-21(2)36(54)47-23(4)41(58)51(5)18-34(53)46-22(3)40-50-31(19-60-40)39(57)48-29(38(56)49-30)14-24-16-42-27-11-8-7-10-25(24)27/h7-13,16,19,21-22,29-30,42,44H,4,14-15,17-18H2,1-3,5-6H3,(H,43,55)(H,45,52)(H,46,53)(H,47,54)(H,48,57)(H,49,56)
• InChIKey: YCCLYOWBNOMWGI-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 248.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

The IUPAC name of 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone (CID 10056337) is 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

The canonical SMILES for 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is C=C1NC(=O)C(C)NC(=O)CNC(=O)C(Cc2c(C)[nH]c3cccc(OC)c23)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O.

What is the InChIKey of 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

The InChIKey is YCCLYOWBNOMWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O8S/c1-20-26(35-28(44-20)12-9-13-32(35)59-6)15-30-37(55)43-17-33(52)45-21(2)36(54)47-23(4)41(58)51(5)18-34(53)46-22(3)40-50-31(19-60-40)39(57)48-29(38(56)49-30)14-24-16-42-27-11-8-7-10-25(24)27/h7-13,16,19,21-22,29-30,42,44H,4,14-15,17-18H2,1-3,5-6H3,(H,43,55)(H,45,52)(H,46,53)(H,47,54)(H,48,57)(H,49,56).

What are the key properties of 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone?

4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone has a molecular weight of 838.95 g/mol, XLogP of 1.39, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 10056337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).