2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

C42H39N12O8+ — CID 157010557

About 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide

2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide (PubChem CID 157010557) has the molecular formula C42H39N12O8+ and a molecular weight of 839.85 g/mol. Its IUPAC name is 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
• PubChem CID: 157010557
• Molecular Formula: C42H39N12O8+
• Molecular Weight: 839.85 g/mol
• Exact Mass: 839.30
• IUPAC Name: 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
• SMILES: COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H](C[n+]7cnc(N)c8nc[nH]c87)c7c6cc(O)c6[nH]cc(C)c76)cc54)[nH]c13)CCN2C(N)=O
• InChI: InChI=1S/C42H38N12O8/c1-16-11-45-30-25(55)10-24-27(26(16)30)17(12-51-15-48-38(43)31-39(51)47-14-46-31)13-54(24)41(59)23-9-20-18-4-6-52(32(18)34(56)36(61-2)28(20)50-23)40(58)22-8-21-19-5-7-53(42(44)60)33(19)35(57)37(62-3)29(21)49-22/h8-11,14-15,17,45H,4-7,12-13H2,1-3H3,(H9,43,44,46,47,49,50,55,56,57,58,59,60)/p+1/t17-/m1/s1
• InChIKey: ZQNNBCYLNNGXMO-QGZVFWFLSA-O
• XLogP: 3.80
• TPSA: 284.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.85
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?

The IUPAC name of 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide (CID 157010557) is 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide.

What is the SMILES notation for 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?

The canonical SMILES for 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide is COc1c(O)c2c(c3cc(C(=O)N4CCc5c4c(O)c(OC)c4[nH]c(C(=O)N6C[C@@H](C[n+]7cnc(N)c8nc[nH]c87)c7c6cc(O)c6[nH]cc(C)c76)cc54)[nH]c13)CCN2C(N)=O.

What is the InChIKey of 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?

The InChIKey is ZQNNBCYLNNGXMO-QGZVFWFLSA-O. The full InChI is InChI=1S/C42H38N12O8/c1-16-11-45-30-25(55)10-24-27(26(16)30)17(12-51-15-48-38(43)31-39(51)47-14-46-31)13-54(24)41(59)23-9-20-18-4-6-52(32(18)34(56)36(61-2)28(20)50-23)40(58)22-8-21-19-5-7-53(42(44)60)33(19)35(57)37(62-3)29(21)49-22/h8-11,14-15,17,45H,4-7,12-13H2,1-3H3,(H9,43,44,46,47,49,50,55,56,57,58,59,60)/p+1/t17-/m1/s1.

What are the key properties of 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide?

2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide has a molecular weight of 839.85 g/mol, XLogP of 3.80, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(8S)-8-[(6-amino-9H-purin-3-ium-3-yl)methyl]-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide is sourced from PubChem (CID 157010557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).