3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine

C50H51F2N5O5 — CID 167672398

IUPAC3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine
SMILESC.CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cccnc4)cc3F)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21.NCc1cccnc1
InChIInChI=1S/C25H23FN2O2.C18H16FNO3.C6H8N2.CH4/c1-2-25(30)28-13-11-19-14-18(7-9-23(19)28)21-8-6-20(15-22(21)26)24(29)10-5-17-4-3-12-27-16-17;1-2-17(21)20-8-7-12-9-11(4-6-16(12)20)14-5-3-13(18(22)23)10-15(14)19;7-4-6-2-1-3-8-5-6;/h3-4,6-9,12,14-16H,2,5,10-11,13H2,1H3;3-6,9-10H,2,7-8H2,1H3,(H,22,23);1-3,5H,4,7H2;1H4
InChIKeyUHVMKXYXCKEHHT-UHFFFAOYSA-N
MW839.98 g/mol
LogP9.67
Rot. Bonds10

About 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine

3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine (PubChem CID 167672398) has the molecular formula C50H51F2N5O5 and a molecular weight of 839.98 g/mol. Its IUPAC name is 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine
PubChem CID167672398
Molecular FormulaC50H51F2N5O5
Molecular Weight839.98 g/mol
Exact Mass839.39
IUPAC Name3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine
SMILESC.CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cccnc4)cc3F)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21.NCc1cccnc1
InChIInChI=1S/C25H23FN2O2.C18H16FNO3.C6H8N2.CH4/c1-2-25(30)28-13-11-19-14-18(7-9-23(19)28)21-8-6-20(15-22(21)26)24(29)10-5-17-4-3-12-27-16-17;1-2-17(21)20-8-7-12-9-11(4-6-16(12)20)14-5-3-13(18(22)23)10-15(14)19;7-4-6-2-1-3-8-5-6;/h3-4,6-9,12,14-16H,2,5,10-11,13H2,1H3;3-6,9-10H,2,7-8H2,1H3,(H,22,23);1-3,5H,4,7H2;1H4
InChIKeyUHVMKXYXCKEHHT-UHFFFAOYSA-N
XLogP9.67
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-4-ylpropan-1-one;pyridin-4-ylmethanamine
CID 167613075
3-(1-propanoyl-2,3-dihydroindol-5-yl)prop-2-ynoic acid;1-(1-propanoyl-2,3-dihydroindol-5-yl)-5-pyridin-3-ylpent-1-yn-3-one;pyridin-3-ylmethanamine
CID 167625949
3-(3-fluorophenyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 167657587
4-(6-fluoro-1-propanoyl-2,3-dihydroindol-5-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 149220736
4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one;pyrimidin-4-ylmethanamine
CID 167652605
1,3-oxazol-5-ylmethanamine;3-(1,3-oxazol-5-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid
CID 167607946
1-(5-bromo-2-pyridinyl)-3-pyridin-3-ylpropan-1-one;1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one;1-[5-(1-propanoyl-2,3-dihydroindol-5-yl)-2-pyridinyl]-3-pyridin-3-ylpropan-1-one
CID 167579352
3-methyl-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylbutan-1-one;1-[4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylbutan-1-one;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one
CID 167698888
(2,6-dimethyl-3-pyridinyl)methanamine;3-(2,6-dimethyl-3-pyridinyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid
CID 167576848
4-(4-methyl-1-propanoyl-2,3-dihydroindol-5-yl)-N-(pyridin-3-ylmethyl)benzamide;molecular hydrogen
CID 153360647
3-fluoro-4-(1-prop-1-ynyl-2,3-dihydroindol-5-yl)benzoic acid
CID 156653542
3-cyclohexyl-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;3-(4-methyl-3-pyridinyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;3-(oxan-4-yl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridazin-3-ylpropan-1-one
CID 167586158

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine?
The IUPAC name of 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine (CID 167672398) is 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine.
What is the SMILES notation for 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine?
The canonical SMILES for 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine is C.CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cccnc4)cc3F)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3F)ccc21.NCc1cccnc1.
What is the InChIKey of 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine?
The InChIKey is UHVMKXYXCKEHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2.C18H16FNO3.C6H8N2.CH4/c1-2-25(30)28-13-11-19-14-18(7-9-23(19)28)21-8-6-20(15-22(21)26)24(29)10-5-17-4-3-12-27-16-17;1-2-17(21)20-8-7-12-9-11(4-6-16(12)20)14-5-3-13(18(22)23)10-15(14)19;7-4-6-2-1-3-8-5-6;/h3-4,6-9,12,14-16H,2,5,10-11,13H2,1H3;3-6,9-10H,2,7-8H2,1H3,(H,22,23);1-3,5H,4,7H2;1H4.
What are the key properties of 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine?
3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine has a molecular weight of 839.98 g/mol, XLogP of 9.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[3-fluoro-4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-pyridin-3-ylpropan-1-one;methane;pyridin-3-ylmethanamine is sourced from PubChem (CID 167672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).