4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate

C47H43F2N3O8 — CID 123458056

IUPAC4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate
SMILESC=C(CCCOC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]c(CC(C)Oc3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4c4cc[nH]c34)cc12)OC
InChIInChI=1S/C47H43F2N3O8/c1-24(2)57-37-23-34-39(47(54)56-19-7-8-25(3)55-6)43(28-11-15-30(49)16-12-28)60-45(34)35-21-31(52-41(35)37)20-26(4)58-36-22-33-38(46(53)50-5)42(27-9-13-29(48)14-10-27)59-44(33)32-17-18-51-40(32)36/h9-18,21-24,26,51-52H,3,7-8,19-20H2,1-2,4-6H3,(H,50,53)
InChIKeyMMJXGOSXAMHMCM-UHFFFAOYSA-N
MW815.87 g/mol
LogP11.01
Rot. Bonds15

About 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate

4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate (PubChem CID 123458056) has the molecular formula C47H43F2N3O8 and a molecular weight of 815.87 g/mol. Its IUPAC name is 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate.

Molecular Properties

Compound Name4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate
PubChem CID123458056
Molecular FormulaC47H43F2N3O8
Molecular Weight815.87 g/mol
Exact Mass815.30
IUPAC Name4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate
SMILESC=C(CCCOC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]c(CC(C)Oc3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4c4cc[nH]c34)cc12)OC
InChIInChI=1S/C47H43F2N3O8/c1-24(2)57-37-23-34-39(47(54)56-19-7-8-25(3)55-6)43(28-11-15-30(49)16-12-28)60-45(34)35-21-31(52-41(35)37)20-26(4)58-36-22-33-38(46(53)50-5)42(27-9-13-29(48)14-10-27)59-44(33)32-17-18-51-40(32)36/h9-18,21-24,26,51-52H,3,7-8,19-20H2,1-2,4-6H3,(H,50,53)
InChIKeyMMJXGOSXAMHMCM-UHFFFAOYSA-N
XLogP11.01
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.87
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162655894
5-(3-(4-fluorobenzo[d]oxazol-2-yl)-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-(2-oxooxazolidin-3-yl)benzofuran-3-carboxamide
CID 67394277
[(3S,5S)-8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-(1H-indol-3-yl)acetate
CID 69191961
[(3S,5S)-8-[4-(4-fluorophenoxy)phenyl]-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl (2S)-2-amino-2-(1H-indol-3-yl)acetate
CID 70800931
[8-(4-fluorophenyl)-5-methyl-7-(methylcarbamoyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepin-3-yl]methyl 2-amino-2-(1H-indol-3-yl)acetate
CID 77626811
5-[5-(4-fluoro-1,3-benzoxazol-2-yl)-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-1-benzofuran-3-carboxamide
CID 89434414
tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
CID 118384359
methyl 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetate
CID 118384360
ethyl 2-(4-fluorophenyl)-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate
CID 118384364
2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxamide
CID 118384365
2-(4-fluorophenyl)-N-methyl-6-methylsulfonyl-5-propan-2-yloxyfuro[2,3-e]indole-3-carboxamide
CID 118384371
2-(4-fluorophenyl)-5-hydroxy-N-methyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide
CID 118384376

Frequently Asked Questions

What is the IUPAC name of 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate?
The IUPAC name of 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate (CID 123458056) is 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate.
What is the SMILES notation for 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate?
The canonical SMILES for 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate is C=C(CCCOC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(OC(C)C)c1[nH]c(CC(C)Oc3cc4c(C(=O)NC)c(-c5ccc(F)cc5)oc4c4cc[nH]c34)cc12)OC.
What is the InChIKey of 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate?
The InChIKey is MMJXGOSXAMHMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F2N3O8/c1-24(2)57-37-23-34-39(47(54)56-19-7-8-25(3)55-6)43(28-11-15-30(49)16-12-28)60-45(34)35-21-31(52-41(35)37)20-26(4)58-36-22-33-38(46(53)50-5)42(27-9-13-29(48)14-10-27)59-44(33)32-17-18-51-40(32)36/h9-18,21-24,26,51-52H,3,7-8,19-20H2,1-2,4-6H3,(H,50,53).
What are the key properties of 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate?
4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate has a molecular weight of 815.87 g/mol, XLogP of 11.01, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxypent-4-enyl 2-(4-fluorophenyl)-7-[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]oxy]propyl]-5-propan-2-yloxy-6H-furo[2,3-e]indole-3-carboxylate is sourced from PubChem (CID 123458056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).