(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

C66H53F5N6O8 — CID 87524928

IUPAC(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
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)c(F)c(F)c8F)cc76)cc54)cc32)(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/h3,5-6,9-10,12-25,33-35,72-74H,4,7-8,11,26-32H2,1-2H3
InChIKeyZUBKICPSCPNQLC-UHFFFAOYSA-N
MW1153.17 g/mol
LogP12.93
Rot. Bonds16

About (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

(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 (PubChem CID 87524928) 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]-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.

Molecular Properties

Compound Name(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
PubChem CID87524928
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]-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
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)c(F)c(F)c8F)cc76)cc54)cc32)(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/h3,5-6,9-10,12-25,33-35,72-74H,4,7-8,11,26-32H2,1-2H3
InChIKeyZUBKICPSCPNQLC-UHFFFAOYSA-N
XLogP12.93
TPSA162.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.17
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-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 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]-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C(OCCCCCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)c(F)c(F)c8F)cc76)cc54)cc32)(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]-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?
The InChIKey is ZUBKICPSCPNQLC-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/h3,5-6,9-10,12-25,33-35,72-74H,4,7-8,11,26-32H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 1153.17 g/mol, XLogP of 12.93, 16 rotatable bonds, 3 hydrogen bond donors, and 8 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]-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 is sourced from PubChem (CID 87524928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).