(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate

C79H62ClF5N10O10 — CID 87121645

IUPAC(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCCCN(CCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C6)C5)C4)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C79H62ClF5N10O10/c1-102-50-20-11-45(12-21-50)79(44-8-4-3-5-9-44,46-13-22-51(103-2)23-14-46)104-39-7-35-91(48-17-15-47(16-18-48)89-90-62-24-19-49(95(100)101)40-58(62)80)34-6-10-69(96)92-36-31-52-55-41-63(86-59(55)25-28-66(52)92)76(97)93-37-32-53-56-42-64(87-60(56)26-29-67(53)93)77(98)94-38-33-54-57-43-65(88-61(57)27-30-68(54)94)78(99)105-75-73(84)71(82)70(81)72(83)74(75)85/h3-5,8-9,11-33,36-38,40,63-65,86-88H,6-7,10,34-35,39,41-43H2,1-2H3/b90-89+
InChIKeyRIBCHVLEDZGFOI-ZOKRJXCSSA-N
MW1441.87 g/mol
LogP16.86
Rot. Bonds22

About (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate

(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 87121645) has the molecular formula C79H62ClF5N10O10 and a molecular weight of 1441.87 g/mol. Its IUPAC name is (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID87121645
Molecular FormulaC79H62ClF5N10O10
Molecular Weight1441.87 g/mol
Exact Mass1440.43
IUPAC Name(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCCCN(CCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C6)C5)C4)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C79H62ClF5N10O10/c1-102-50-20-11-45(12-21-50)79(44-8-4-3-5-9-44,46-13-22-51(103-2)23-14-46)104-39-7-35-91(48-17-15-47(16-18-48)89-90-62-24-19-49(95(100)101)40-58(62)80)34-6-10-69(96)92-36-31-52-55-41-63(86-59(55)25-28-66(52)92)76(97)93-37-32-53-56-42-64(87-60(56)26-29-67(53)93)77(98)94-38-33-54-57-43-65(88-61(57)27-30-68(54)94)78(99)105-75-73(84)71(82)70(81)72(83)74(75)85/h3-5,8-9,11-33,36-38,40,63-65,86-88H,6-7,10,34-35,39,41-43H2,1-2H3/b90-89+
InChIKeyRIBCHVLEDZGFOI-ZOKRJXCSSA-N
XLogP16.86
TPSA227.18 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.87
LogP ≤ 516.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate (CID 87121645) is (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCCCN(CCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)C6)C5)C4)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is RIBCHVLEDZGFOI-ZOKRJXCSSA-N. The full InChI is InChI=1S/C79H62ClF5N10O10/c1-102-50-20-11-45(12-21-50)79(44-8-4-3-5-9-44,46-13-22-51(103-2)23-14-46)104-39-7-35-91(48-17-15-47(16-18-48)89-90-62-24-19-49(95(100)101)40-58(62)80)34-6-10-69(96)92-36-31-52-55-41-63(86-59(55)25-28-66(52)92)76(97)93-37-32-53-56-42-64(87-60(56)26-29-67(53)93)77(98)94-38-33-54-57-43-65(88-61(57)27-30-68(54)94)78(99)105-75-73(84)71(82)70(81)72(83)74(75)85/h3-5,8-9,11-33,36-38,40,63-65,86-88H,6-7,10,34-35,39,41-43H2,1-2H3/b90-89+.
What are the key properties of (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate?
(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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1441.87 g/mol, XLogP of 16.86, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carbonyl]-2,3-dihydro-1H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 87121645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).