2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid

C31H41F5N4O7 — CID 153378659

IUPAC2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(O)C(O)C(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCNCCNc1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2O.C11H15F3N2.C5H8O6/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;12-2-1-3-15-4-5-16-11-7-9(13)6-10(14)8-11;1-11-5(10)3(7)2(6)4(8)9/h2-5,10,18,20H,6-9H2,1H3;6-8,15-16H,1-5H2;2-3,6-7H,1H3,(H,8,9)/t10-;;/m1../s1
InChIKeyFLGQKWHNLKCUQQ-YQFADDPSSA-N
MW676.68 g/mol
LogP2.83
Rot. Bonds13

About 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid

2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid (PubChem CID 153378659) has the molecular formula C31H41F5N4O7 and a molecular weight of 676.68 g/mol. Its IUPAC name is 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
PubChem CID153378659
Molecular FormulaC31H41F5N4O7
Molecular Weight676.68 g/mol
Exact Mass676.29
IUPAC Name2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(O)C(O)C(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCNCCNc1cc(F)cc(F)c1
InChIInChI=1S/C15H18F2N2O.C11H15F3N2.C5H8O6/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;12-2-1-3-15-4-5-16-11-7-9(13)6-10(14)8-11;1-11-5(10)3(7)2(6)4(8)9/h2-5,10,18,20H,6-9H2,1H3;6-8,15-16H,1-5H2;2-3,6-7H,1H3,(H,8,9)/t10-;;/m1../s1
InChIKeyFLGQKWHNLKCUQQ-YQFADDPSSA-N
XLogP2.83
TPSA167.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 52.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid (CID 153378659) is 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid is COC(=O)C(O)C(O)C(=O)O.C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.FCCCNCCNc1cc(F)cc(F)c1.
What is the InChIKey of 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid?
The InChIKey is FLGQKWHNLKCUQQ-YQFADDPSSA-N. The full InChI is InChI=1S/C15H18F2N2O.C11H15F3N2.C5H8O6/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;12-2-1-3-15-4-5-16-11-7-9(13)6-10(14)8-11;1-11-5(10)3(7)2(6)4(8)9/h2-5,10,18,20H,6-9H2,1H3;6-8,15-16H,1-5H2;2-3,6-7H,1H3,(H,8,9)/t10-;;/m1../s1.
What are the key properties of 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid?
2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid has a molecular weight of 676.68 g/mol, XLogP of 2.83, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;N'-(3,5-difluorophenyl)-N-(3-fluoropropyl)ethane-1,2-diamine;2,3-dihydroxy-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 153378659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).