(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C44H37F5N2O6 — CID 87731210

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H37F5N2O6/c1-54-29-16-12-27(13-17-29)44(26-9-5-3-6-10-26,28-14-18-30(55-2)19-15-28)56-24-8-4-7-11-36(52)51-23-22-31-32-25-34(50-33(32)20-21-35(31)51)43(53)57-42-40(48)38(46)37(45)39(47)41(42)49/h3,5-6,9-10,12-21,25,50H,4,7-8,11,22-24H2,1-2H3
InChIKeyIXEPQMOWFMAQLQ-UHFFFAOYSA-N
MW784.78 g/mol
LogP9.56
Rot. Bonds14

About (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 87731210) has the molecular formula C44H37F5N2O6 and a molecular weight of 784.78 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID87731210
Molecular FormulaC44H37F5N2O6
Molecular Weight784.78 g/mol
Exact Mass784.26
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H37F5N2O6/c1-54-29-16-12-27(13-17-29)44(26-9-5-3-6-10-26,28-14-18-30(55-2)19-15-28)56-24-8-4-7-11-36(52)51-23-22-31-32-25-34(50-33(32)20-21-35(31)51)43(53)57-42-40(48)38(46)37(45)39(47)41(42)49/h3,5-6,9-10,12-21,25,50H,4,7-8,11,22-24H2,1-2H3
InChIKeyIXEPQMOWFMAQLQ-UHFFFAOYSA-N
XLogP9.56
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.78
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 87731210) is (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is IXEPQMOWFMAQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F5N2O6/c1-54-29-16-12-27(13-17-29)44(26-9-5-3-6-10-26,28-14-18-30(55-2)19-15-28)56-24-8-4-7-11-36(52)51-23-22-31-32-25-34(50-33(32)20-21-35(31)51)43(53)57-42-40(48)38(46)37(45)39(47)41(42)49/h3,5-6,9-10,12-21,25,50H,4,7-8,11,22-24H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 784.78 g/mol, XLogP of 9.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 87731210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).