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

C78H65N9O10 — CID 20723771

IUPAC2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)C4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C78H65N9O10/c1-94-56-25-15-50(16-26-56)78(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-84(54-23-19-53(20-24-54)83-82-52-11-7-4-8-12-52)46-74(88)85-40-37-60-64-43-69(79-67(64)33-35-72(60)85)75(89)62-30-29-59-58(62)31-32-66-63(59)44-70(80-66)76(90)86-41-38-61-65-45-71(81-68(65)34-36-73(61)86)77(91)96-42-39-48-13-21-55(22-14-48)87(92)93/h3-28,31-36,43-45,62,79-81H,29-30,37-42,46-47H2,1-2H3/b83-82+
InChIKeyGMODDULNXIEPQZ-ZYOFINJNSA-N
MW1288.43 g/mol
LogP15.35
Rot. Bonds21

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

2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 20723771) has the molecular formula C78H65N9O10 and a molecular weight of 1288.43 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID20723771
Molecular FormulaC78H65N9O10
Molecular Weight1288.43 g/mol
Exact Mass1287.49
IUPAC Name2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)C4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C78H65N9O10/c1-94-56-25-15-50(16-26-56)78(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-84(54-23-19-53(20-24-54)83-82-52-11-7-4-8-12-52)46-74(88)85-40-37-60-64-43-69(79-67(64)33-35-72(60)85)75(89)62-30-29-59-58(62)31-32-66-63(59)44-70(80-66)76(90)86-41-38-61-65-45-71(81-68(65)34-36-73(61)86)77(91)96-42-39-48-13-21-55(22-14-48)87(92)93/h3-28,31-36,43-45,62,79-81H,29-30,37-42,46-47H2,1-2H3/b83-82+
InChIKeyGMODDULNXIEPQZ-ZYOFINJNSA-N
XLogP15.35
TPSA230.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.43
LogP ≤ 515.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Related Compounds

[fluoro(phosphanyl)phosphanyl] 7-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 20605772
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-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 20605774
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-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 20605775
(2-fluorodiphosphanyl) 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]acetyl]-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 20723772
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 22314711
(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[4-[N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]butanoyl]-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 22725947
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 22890117
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]anilino]acetyl]-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 58774077
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methyldiazenyl)anilino]acetyl]-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 58774081
[fluoro(phosphanyl)phosphanyl] 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3,7,8-tetrahydro-1H-pyrrolo[3,2-e]indole-2-carboxylate
CID 60113967
(2,3,4,5,6-pentafluorophenyl) 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 87524928
(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[4-[3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]butanoyl]-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 88013427

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[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-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 20723771) is 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[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-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[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-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCN(CC(=O)N2CCc3c2ccc2[nH]c(C(=O)C4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)OCCc8ccc([N+](=O)[O-])cc8)cc76)cc54)cc32)c2ccc(/N=N/c3ccccc3)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is GMODDULNXIEPQZ-ZYOFINJNSA-N. The full InChI is InChI=1S/C78H65N9O10/c1-94-56-25-15-50(16-26-56)78(49-9-5-3-6-10-49,51-17-27-57(95-2)28-18-51)97-47-84(54-23-19-53(20-24-54)83-82-52-11-7-4-8-12-52)46-74(88)85-40-37-60-64-43-69(79-67(64)33-35-72(60)85)75(89)62-30-29-59-58(62)31-32-66-63(59)44-70(80-66)76(90)86-41-38-61-65-45-71(81-68(65)34-36-73(61)86)77(91)96-42-39-48-13-21-55(22-14-48)87(92)93/h3-28,31-36,43-45,62,79-81H,29-30,37-42,46-47H2,1-2H3/b83-82+.
What are the key properties of 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1288.43 g/mol, XLogP of 15.35, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 6-[6-[6-[2-[N-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-phenyldiazenylanilino]acetyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-3,6,7,8-tetrahydrocyclopenta[e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 20723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).