methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

C38H33N7O10 — CID 23628546

About methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (PubChem CID 23628546) has the molecular formula C38H33N7O10 and a molecular weight of 747.72 g/mol. Its IUPAC name is methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
• PubChem CID: 23628546
• Molecular Formula: C38H33N7O10
• Molecular Weight: 747.72 g/mol
• Exact Mass: 747.23
• IUPAC Name: methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
• SMILES: COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c5c(c(O)c(OC)c4[nH]3)N(C(=O)c3cc4c6c(c(O)c(OC)c4[nH]3)N(C(N)=O)CC6)CC5)C[C@@H]3C[C@@]123
• InChI: InChI=1S/C38H33N7O10/c1-53-32-25-17(9-21(41-25)35(50)45-13-14-12-38(14)19-10-22(36(51)55-3)42-27(19)23(46)11-24(38)45)15-4-6-43(28(15)30(32)47)34(49)20-8-18-16-5-7-44(37(39)52)29(16)31(48)33(54-2)26(18)40-20/h8-11,14,40-42,47-48H,4-7,12-13H2,1-3H3,(H2,39,52)/t14-,38-/m0/s1
• InChIKey: WDBVFUQKHYCLAE-NNPUIMNKSA-N
• XLogP: 3.33
• TPSA: 236.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (CID 23628546) is methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.

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

The canonical SMILES for methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4c5c(c(O)c(OC)c4[nH]3)N(C(=O)c3cc4c6c(c(O)c(OC)c4[nH]3)N(C(N)=O)CC6)CC5)C[C@@H]3C[C@@]123.

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

The InChIKey is WDBVFUQKHYCLAE-NNPUIMNKSA-N. The full InChI is InChI=1S/C38H33N7O10/c1-53-32-25-17(9-21(41-25)35(50)45-13-14-12-38(14)19-10-22(36(51)55-3)42-27(19)23(46)11-24(38)45)15-4-6-43(28(15)30(32)47)34(49)20-8-18-16-5-7-44(37(39)52)29(16)31(48)33(54-2)26(18)40-20/h8-11,14,40-42,47-48H,4-7,12-13H2,1-3H3,(H2,39,52)/t14-,38-/m0/s1.

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

methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate has a molecular weight of 747.72 g/mol, XLogP of 3.33, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,12R)-10-[6-(6-carbamoyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is sourced from PubChem (CID 23628546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).