bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate

C50H46F2N6O8 — CID 87262594

IUPACbis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate
SMILESCc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)OC(=O)C(O)C(O)C(=O)ON(CCOc3cccc4[nH]c(C)cc34)Cc3cncc(-c4cccc(F)c4)c3)cccc2[nH]1
InChIInChI=1S/C50H46F2N6O8/c1-31-19-41-43(55-31)11-5-13-45(41)63-17-15-57(29-33-21-37(27-53-25-33)35-7-3-9-39(51)23-35)65-49(61)47(59)48(60)50(62)66-58(16-18-64-46-14-6-12-44-42(46)20-32(2)56-44)30-34-22-38(28-54-26-34)36-8-4-10-40(52)24-36/h3-14,19-28,47-48,55-56,59-60H,15-18,29-30H2,1-2H3
InChIKeySCCBDDJFNNHGJQ-UHFFFAOYSA-N
MW896.95 g/mol
LogP7.77
Rot. Bonds19

About bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate

bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate (PubChem CID 87262594) has the molecular formula C50H46F2N6O8 and a molecular weight of 896.95 g/mol. Its IUPAC name is bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate
PubChem CID87262594
Molecular FormulaC50H46F2N6O8
Molecular Weight896.95 g/mol
Exact Mass896.33
IUPAC Namebis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate
SMILESCc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)OC(=O)C(O)C(O)C(=O)ON(CCOc3cccc4[nH]c(C)cc34)Cc3cncc(-c4cccc(F)c4)c3)cccc2[nH]1
InChIInChI=1S/C50H46F2N6O8/c1-31-19-41-43(55-31)11-5-13-45(41)63-17-15-57(29-33-21-37(27-53-25-33)35-7-3-9-39(51)23-35)65-49(61)47(59)48(60)50(62)66-58(16-18-64-46-14-6-12-44-42(46)20-32(2)56-44)30-34-22-38(28-54-26-34)36-8-4-10-40(52)24-36/h3-14,19-28,47-48,55-56,59-60H,15-18,29-30H2,1-2H3
InChIKeySCCBDDJFNNHGJQ-UHFFFAOYSA-N
XLogP7.77
TPSA175.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate (CID 87262594) is bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate is Cc1cc2c(OCCN(Cc3cncc(-c4cccc(F)c4)c3)OC(=O)C(O)C(O)C(=O)ON(CCOc3cccc4[nH]c(C)cc34)Cc3cncc(-c4cccc(F)c4)c3)cccc2[nH]1.
What is the InChIKey of bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate?
The InChIKey is SCCBDDJFNNHGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F2N6O8/c1-31-19-41-43(55-31)11-5-13-45(41)63-17-15-57(29-33-21-37(27-53-25-33)35-7-3-9-39(51)23-35)65-49(61)47(59)48(60)50(62)66-58(16-18-64-46-14-6-12-44-42(46)20-32(2)56-44)30-34-22-38(28-54-26-34)36-8-4-10-40(52)24-36/h3-14,19-28,47-48,55-56,59-60H,15-18,29-30H2,1-2H3.
What are the key properties of bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate?
bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate has a molecular weight of 896.95 g/mol, XLogP of 7.77, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[5-(3-fluorophenyl)-3-pyridinyl]methyl-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]amino] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 87262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).