methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate

C33H26N6O6 — CID 10698851

About methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate

methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 10698851) has the molecular formula C33H26N6O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 10698851
• Molecular Formula: C33H26N6O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.19
• IUPAC Name: methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc6c([nH]5)C(=O)C=C5N(C(C)=O)C[C@@H]7C[C@@]567)ccc4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C33H26N6O6/c1-15(40)39-14-18-13-33(18)21-11-25(38-29(21)27(41)12-28(33)39)31(43)35-19-3-5-22-16(7-19)9-24(36-22)30(42)34-20-4-6-23-17(8-20)10-26(37-23)32(44)45-2/h3-12,18,36-38H,13-14H2,1-2H3,(H,34,42)(H,35,43)/t18-,33-/m0/s1
• InChIKey: JLVRMYDDOXOITP-XHVUARLKSA-N
• XLogP: 4.47
• TPSA: 169.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 10698851) is methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc6c([nH]5)C(=O)C=C5N(C(C)=O)C[C@@H]7C[C@@]567)ccc4[nH]3)ccc2[nH]1.

What is the InChIKey of methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate?

The InChIKey is JLVRMYDDOXOITP-XHVUARLKSA-N. The full InChI is InChI=1S/C33H26N6O6/c1-15(40)39-14-18-13-33(18)21-11-25(38-29(21)27(41)12-28(33)39)31(43)35-19-3-5-22-16(7-19)9-24(36-22)30(42)34-20-4-6-23-17(8-20)10-26(37-23)32(44)45-2/h3-12,18,36-38H,13-14H2,1-2H3,(H,34,42)(H,35,43)/t18-,33-/m0/s1.

What are the key properties of methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate?

methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 602.61 g/mol, XLogP of 4.47, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-[[(1S,12R)-10-acetyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 10698851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).