2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C68H61N7O10 — CID 87525230

About 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 87525230) has the molecular formula C68H61N7O10 and a molecular weight of 1136.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 87525230
• Molecular Formula: C68H61N7O10
• Molecular Weight: 1136.27 g/mol
• Exact Mass: 1135.45
• IUPAC Name: 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: COc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C68H61N7O10/c1-82-47-20-14-44(15-21-47)68(43-9-5-3-6-10-43,45-16-22-48(83-2)23-17-45)85-37-8-4-7-11-64(76)72-34-30-49-52-39-58(69-55(52)24-27-61(49)72)65(77)73-35-31-50-53-40-59(70-56(53)25-28-62(50)73)66(78)74-36-32-51-54-41-60(71-57(54)26-29-63(51)74)67(79)84-38-33-42-12-18-46(19-13-42)75(80)81/h3,5-6,9-10,12-29,39-41,69-71H,4,7-8,11,30-38H2,1-2H3
• InChIKey: ZLQMEWGYYBOMQA-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 205.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.27
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 87525230) is 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is ZLQMEWGYYBOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61N7O10/c1-82-47-20-14-44(15-21-47)68(43-9-5-3-6-10-43,45-16-22-48(83-2)23-17-45)85-37-8-4-7-11-64(76)72-34-30-49-52-39-58(69-55(52)24-27-61(49)72)65(77)73-35-31-50-53-40-59(70-56(53)25-28-62(50)73)66(78)74-36-32-51-54-41-60(71-57(54)26-29-63(51)74)67(79)84-38-33-42-12-18-46(19-13-42)75(80)81/h3,5-6,9-10,12-29,39-41,69-71H,4,7-8,11,30-38H2,1-2H3.

What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1136.27 g/mol, XLogP of 12.32, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenyl)ethyl 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 87525230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).