(2,3,4,5,6-pentafluorophenyl) 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-carboxylate

C57H46ClF5N6O8 — CID 22672519

IUPAC(2,3,4,5,6-pentafluorophenyl) 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-carboxylate
SMILESCOc1ccc(C(OCCCN(CCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H46ClF5N6O8/c1-74-40-20-11-35(12-21-40)57(34-8-4-3-5-9-34,36-13-22-41(75-2)23-14-36)76-31-7-29-67(38-17-15-37(16-18-38)65-66-46-24-19-39(69(72)73)32-44(46)58)28-6-10-49(70)68-30-27-42-43-33-47(64-45(43)25-26-48(42)68)56(71)77-55-53(62)51(60)50(59)52(61)54(55)63/h3-5,8-9,11-26,32-33,64H,6-7,10,27-31H2,1-2H3/b66-65+
InChIKeySFOZSGKEKSJHCO-AZGLQUJLSA-N
MW1073.47 g/mol
LogP13.65
Rot. Bonds20

About (2,3,4,5,6-pentafluorophenyl) 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-carboxylate

(2,3,4,5,6-pentafluorophenyl) 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-carboxylate (PubChem CID 22672519) has the molecular formula C57H46ClF5N6O8 and a molecular weight of 1073.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 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-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 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-carboxylate
PubChem CID22672519
Molecular FormulaC57H46ClF5N6O8
Molecular Weight1073.47 g/mol
Exact Mass1072.30
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 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-carboxylate
SMILESCOc1ccc(C(OCCCN(CCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H46ClF5N6O8/c1-74-40-20-11-35(12-21-40)57(34-8-4-3-5-9-34,36-13-22-41(75-2)23-14-36)76-31-7-29-67(38-17-15-37(16-18-38)65-66-46-24-19-39(69(72)73)32-44(46)58)28-6-10-49(70)68-30-27-42-43-33-47(64-45(43)25-26-48(42)68)56(71)77-55-53(62)51(60)50(59)52(61)54(55)63/h3-5,8-9,11-26,32-33,64H,6-7,10,27-31H2,1-2H3/b66-65+
InChIKeySFOZSGKEKSJHCO-AZGLQUJLSA-N
XLogP13.65
TPSA161.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.47
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 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-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 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-carboxylate (CID 22672519) is (2,3,4,5,6-pentafluorophenyl) 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-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 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-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 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-carboxylate is COc1ccc(C(OCCCN(CCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)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-[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-carboxylate?
The InChIKey is SFOZSGKEKSJHCO-AZGLQUJLSA-N. The full InChI is InChI=1S/C57H46ClF5N6O8/c1-74-40-20-11-35(12-21-40)57(34-8-4-3-5-9-34,36-13-22-41(75-2)23-14-36)76-31-7-29-67(38-17-15-37(16-18-38)65-66-46-24-19-39(69(72)73)32-44(46)58)28-6-10-49(70)68-30-27-42-43-33-47(64-45(43)25-26-48(42)68)56(71)77-55-53(62)51(60)50(59)52(61)54(55)63/h3-5,8-9,11-26,32-33,64H,6-7,10,27-31H2,1-2H3/b66-65+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 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-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 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-carboxylate has a molecular weight of 1073.47 g/mol, XLogP of 13.65, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 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-carboxylate is sourced from PubChem (CID 22672519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).