methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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

C59H57N7O6 — CID 91351801

IUPACmethyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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
SMILESC=CC=C(C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OC)cc65)cc43)cc21)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C59H57N7O6/c1-5-12-36(2)59(37-13-8-6-9-14-37,38-16-18-39(71-3)19-17-38)60-29-11-7-10-15-55(67)64-30-26-40-43-33-49(61-46(43)20-23-52(40)64)56(68)65-31-27-41-44-34-50(62-47(44)21-24-53(41)65)57(69)66-32-28-42-45-35-51(58(70)72-4)63-48(45)22-25-54(42)66/h5-6,8-9,12-14,16-25,33-35,60-63H,1,7,10-11,15,26-32H2,2-4H3
InChIKeyLDCPIXUIQXVTDV-UHFFFAOYSA-N
MW960.15 g/mol
LogP10.45
Rot. Bonds15

About methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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

methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 91351801) has the molecular formula C59H57N7O6 and a molecular weight of 960.15 g/mol. Its IUPAC name is methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 Namemethyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 CID91351801
Molecular FormulaC59H57N7O6
Molecular Weight960.15 g/mol
Exact Mass959.44
IUPAC Namemethyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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
SMILESC=CC=C(C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OC)cc65)cc43)cc21)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C59H57N7O6/c1-5-12-36(2)59(37-13-8-6-9-14-37,38-16-18-39(71-3)19-17-38)60-29-11-7-10-15-55(67)64-30-26-40-43-33-49(61-46(43)20-23-52(40)64)56(68)65-31-27-41-44-34-50(62-47(44)21-24-53(41)65)57(69)66-32-28-42-45-35-51(58(70)72-4)63-48(45)22-25-54(42)66/h5-6,8-9,12-14,16-25,33-35,60-63H,1,7,10-11,15,26-32H2,2-4H3
InChIKeyLDCPIXUIQXVTDV-UHFFFAOYSA-N
XLogP10.45
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.15
LogP ≤ 510.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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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Related Compounds

8-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyoctyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 16750566
7-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxyheptyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 44424019
9-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxynonyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 44424020
10-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxydecyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 44424021
12-[3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carbonyl]oxydodecyl 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 44424022
CDPI-trimer methyl ester
CID 356692
methyl (2R,3R,6R)-4-benzoyl-9-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247091
Methyl 2-[[4-[10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]acetate
CID 135912177
methyl (2R,3R,6R)-4-benzoyl-9-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
CID 3247104
N-[2-[(1R,13S)-4-methoxy-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2(7),3,5,9-tetraene-11-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 10839903
(2,3,4,5,6-pentafluorophenyl) 6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5lambda5-arsaspiro[4.4]nonan-5-yl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 11949826
(2,3,5,6-tetrafluorophenyl) 6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 15480265

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 91351801) is methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 C=CC=C(C)C(NCCCCCC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3CCc4c3ccc3[nH]c(C(=O)N5CCc6c5ccc5[nH]c(C(=O)OC)cc65)cc43)cc21)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 LDCPIXUIQXVTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N7O6/c1-5-12-36(2)59(37-13-8-6-9-14-37,38-16-18-39(71-3)19-17-38)60-29-11-7-10-15-55(67)64-30-26-40-43-33-49(61-46(43)20-23-52(40)64)56(68)65-31-27-41-44-34-50(62-47(44)21-24-53(41)65)57(69)66-32-28-42-45-35-51(58(70)72-4)63-48(45)22-25-54(42)66/h5-6,8-9,12-14,16-25,33-35,60-63H,1,7,10-11,15,26-32H2,2-4H3.
What are the key properties of methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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?
methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 960.15 g/mol, XLogP of 10.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[6-[6-[[1-(4-methoxyphenyl)-2-methyl-1-phenylpenta-2,4-dienyl]amino]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 91351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).