methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate

C39H39N5O4 — CID 142895243

About methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate

methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate (PubChem CID 142895243) has the molecular formula C39H39N5O4 and a molecular weight of 641.77 g/mol. Its IUPAC name is methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate
• PubChem CID: 142895243
• Molecular Formula: C39H39N5O4
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.30
• IUPAC Name: methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2c(CCCC[C@@H](C)C(=O)c3cc4c5c(ccc4[nH]3)N(C(=O)c3cc4c6c(ccc4[nH]3)NCC6)CC5)c(C)ccc2[nH]1
• InChI: InChI=1S/C39H39N5O4/c1-21-8-9-30-26(20-35(43-30)39(47)48-3)23(21)7-5-4-6-22(2)37(45)33-18-28-25-15-17-44(36(25)13-12-32(28)41-33)38(46)34-19-27-24-14-16-40-29(24)10-11-31(27)42-34/h8-13,18-20,22,40-43H,4-7,14-17H2,1-3H3/t22-/m1/s1
• InChIKey: SSQVYCBOOGNUNS-JOCHJYFZSA-N
• XLogP: 7.63
• TPSA: 123.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate?

The IUPAC name of methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate (CID 142895243) is methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate?

The canonical SMILES for methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate is COC(=O)c1cc2c(CCCC[C@@H](C)C(=O)c3cc4c5c(ccc4[nH]3)N(C(=O)c3cc4c6c(ccc4[nH]3)NCC6)CC5)c(C)ccc2[nH]1.

What is the InChIKey of methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate?

The InChIKey is SSQVYCBOOGNUNS-JOCHJYFZSA-N. The full InChI is InChI=1S/C39H39N5O4/c1-21-8-9-30-26(20-35(43-30)39(47)48-3)23(21)7-5-4-6-22(2)37(45)33-18-28-25-15-17-44(36(25)13-12-32(28)41-33)38(46)34-19-27-24-14-16-40-29(24)10-11-31(27)42-34/h8-13,18-20,22,40-43H,4-7,14-17H2,1-3H3/t22-/m1/s1.

What are the key properties of methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate?

methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate has a molecular weight of 641.77 g/mol, XLogP of 7.63, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-[(5R)-5-methyl-6-oxo-6-[6-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]hexyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 142895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).