(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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

C66H53F5N6O8 — CID 87524929

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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(OCCCCCC(=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)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H53F5N6O8/c1-82-39-16-12-37(13-17-39)66(36-9-5-3-6-10-36,38-14-18-40(83-2)19-15-38)84-32-8-4-7-11-56(78)75-29-26-41-44-33-50(72-47(44)20-23-53(41)75)63(79)76-30-27-42-45-34-51(73-48(45)21-24-54(42)76)64(80)77-31-28-43-46-35-52(74-49(46)22-25-55(43)77)65(81)85-62-60(70)58(68)57(67)59(69)61(62)71/h3,5-6,9-10,12-31,50-52,72-74H,4,7-8,11,32-35H2,1-2H3
InChIKeyOBGBTPDXSFJLMY-UHFFFAOYSA-N
MW1153.17 g/mol
LogP12.77
Rot. Bonds16

About (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 87524929) has the molecular formula C66H53F5N6O8 and a molecular weight of 1153.17 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 CID87524929
Molecular FormulaC66H53F5N6O8
Molecular Weight1153.17 g/mol
Exact Mass1152.38
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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(OCCCCCC(=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)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C66H53F5N6O8/c1-82-39-16-12-37(13-17-39)66(36-9-5-3-6-10-36,38-14-18-40(83-2)19-15-38)84-32-8-4-7-11-56(78)75-29-26-41-44-33-50(72-47(44)20-23-53(41)75)63(79)76-30-27-42-45-34-51(73-48(45)21-24-54(42)76)64(80)77-31-28-43-46-35-52(74-49(46)22-25-55(43)77)65(81)85-62-60(70)58(68)57(67)59(69)61(62)71/h3,5-6,9-10,12-31,50-52,72-74H,4,7-8,11,32-35H2,1-2H3
InChIKeyOBGBTPDXSFJLMY-UHFFFAOYSA-N
XLogP12.77
TPSA156.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.17
LogP ≤ 512.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 87524929) is (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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(OCCCCCC(=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)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 OBGBTPDXSFJLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53F5N6O8/c1-82-39-16-12-37(13-17-39)66(36-9-5-3-6-10-36,38-14-18-40(83-2)19-15-38)84-32-8-4-7-11-56(78)75-29-26-41-44-33-50(72-47(44)20-23-53(41)75)63(79)76-30-27-42-45-34-51(73-48(45)21-24-54(42)76)64(80)77-31-28-43-46-35-52(74-49(46)22-25-55(43)77)65(81)85-62-60(70)58(68)57(67)59(69)61(62)71/h3,5-6,9-10,12-31,50-52,72-74H,4,7-8,11,32-35H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 1153.17 g/mol, XLogP of 12.77, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-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 87524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).