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

C61H45F4N7O6 — CID 22890117

IUPAC(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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(NCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)cc(F)c8F)cc76)cc54)cc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C61H45F4N7O6/c1-77-36-14-12-35(13-15-36)61(33-8-4-2-5-9-33,34-10-6-3-7-11-34)66-32-54(73)70-25-22-37-40-28-48(67-45(40)16-19-51(37)70)58(74)71-26-23-38-41-29-49(68-46(41)17-20-52(38)71)59(75)72-27-24-39-42-30-50(69-47(42)18-21-53(39)72)60(76)78-57-55(64)43(62)31-44(63)56(57)65/h2-21,28-31,66-69H,22-27,32H2,1H3
InChIKeyIGROBBWULRHJET-UHFFFAOYSA-N
MW1048.07 g/mol
LogP10.79
Rot. Bonds11

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

(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 22890117) has the molecular formula C61H45F4N7O6 and a molecular weight of 1048.07 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 CID22890117
Molecular FormulaC61H45F4N7O6
Molecular Weight1048.07 g/mol
Exact Mass1047.34
IUPAC Name(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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(NCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)cc(F)c8F)cc76)cc54)cc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C61H45F4N7O6/c1-77-36-14-12-35(13-15-36)61(33-8-4-2-5-9-33,34-10-6-3-7-11-34)66-32-54(73)70-25-22-37-40-28-48(67-45(40)16-19-51(37)70)58(74)71-26-23-38-41-29-49(68-46(41)17-20-52(38)71)59(75)72-27-24-39-42-30-50(69-47(42)18-21-53(39)72)60(76)78-57-55(64)43(62)31-44(63)56(57)65/h2-21,28-31,66-69H,22-27,32H2,1H3
InChIKeyIGROBBWULRHJET-UHFFFAOYSA-N
XLogP10.79
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.07
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 22890117) is (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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(NCC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)Oc8c(F)c(F)cc(F)c8F)cc76)cc54)cc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 IGROBBWULRHJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45F4N7O6/c1-77-36-14-12-35(13-15-36)61(33-8-4-2-5-9-33,34-10-6-3-7-11-34)66-32-54(73)70-25-22-37-40-28-48(67-45(40)16-19-51(37)70)58(74)71-26-23-38-41-29-49(68-46(41)17-20-52(38)71)59(75)72-27-24-39-42-30-50(69-47(42)18-21-53(39)72)60(76)78-57-55(64)43(62)31-44(63)56(57)65/h2-21,28-31,66-69H,22-27,32H2,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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?
(2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 1048.07 g/mol, XLogP of 10.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 6-[6-[6-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]acetyl]-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 22890117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).