(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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

C65H53F4N7O6 — CID 87829287

IUPAC(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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(NCCCCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)cc(F)c2F)C6)C5)C4)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H53F4N7O6/c1-81-40-18-16-39(17-19-40)65(37-11-5-2-6-12-37,38-13-7-3-8-14-38)70-29-10-4-9-15-58(77)74-30-26-41-44-33-52(71-49(44)20-23-55(41)74)62(78)75-31-27-42-45-34-53(72-50(45)21-24-56(42)75)63(79)76-32-28-43-46-35-54(73-51(46)22-25-57(43)76)64(80)82-61-59(68)47(66)36-48(67)60(61)69/h2-3,5-8,11-14,16-28,30-32,36,52-54,70-73H,4,9-10,15,29,33-35H2,1H3
InChIKeyDMKMUIDSIQYYHF-UHFFFAOYSA-N
MW1104.17 g/mol
LogP12.19
Rot. Bonds15

About (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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

(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 87829287) has the molecular formula C65H53F4N7O6 and a molecular weight of 1104.17 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 CID87829287
Molecular FormulaC65H53F4N7O6
Molecular Weight1104.17 g/mol
Exact Mass1103.40
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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(NCCCCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)cc(F)c2F)C6)C5)C4)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C65H53F4N7O6/c1-81-40-18-16-39(17-19-40)65(37-11-5-2-6-12-37,38-13-7-3-8-14-38)70-29-10-4-9-15-58(77)74-30-26-41-44-33-52(71-49(44)20-23-55(41)74)62(78)75-31-27-42-45-34-53(72-50(45)21-24-56(42)75)63(79)76-32-28-43-46-35-54(73-51(46)22-25-57(43)76)64(80)82-61-59(68)47(66)36-48(67)60(61)69/h2-3,5-8,11-14,16-28,30-32,36,52-54,70-73H,4,9-10,15,29,33-35H2,1H3
InChIKeyDMKMUIDSIQYYHF-UHFFFAOYSA-N
XLogP12.19
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.17
LogP ≤ 512.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 87829287) is (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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(NCCCCCC(=O)n2ccc3c4c(ccc32)NC(C(=O)n2ccc3c5c(ccc32)NC(C(=O)n2ccc3c6c(ccc32)NC(C(=O)Oc2c(F)c(F)cc(F)c2F)C6)C5)C4)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 DMKMUIDSIQYYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53F4N7O6/c1-81-40-18-16-39(17-19-40)65(37-11-5-2-6-12-37,38-13-7-3-8-14-38)70-29-10-4-9-15-58(77)74-30-26-41-44-33-52(71-49(44)20-23-55(41)74)62(78)75-31-27-42-45-34-53(72-50(45)21-24-56(42)75)63(79)76-32-28-43-46-35-54(73-51(46)22-25-57(43)76)64(80)82-61-59(68)47(66)36-48(67)60(61)69/h2-3,5-8,11-14,16-28,30-32,36,52-54,70-73H,4,9-10,15,29,33-35H2,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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?
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 1104.17 g/mol, XLogP of 12.19, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]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 87829287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).