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

C41H41N5O5 — CID 167625949

IUPAC3-(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
SMILESCCC(=O)N1CCc2cc(C#CC(=O)CCc3cccnc3)ccc21.CCC(=O)N1CCc2cc(C#CC(=O)O)ccc21.NCc1cccnc1
InChIInChI=1S/C21H20N2O2.C14H13NO3.C6H8N2/c1-2-21(25)23-13-11-18-14-16(7-10-20(18)23)5-8-19(24)9-6-17-4-3-12-22-15-17;1-2-13(16)15-8-7-11-9-10(3-5-12(11)15)4-6-14(17)18;7-4-6-2-1-3-8-5-6/h3-4,7,10,12,14-15H,2,6,9,11,13H2,1H3;3,5,9H,2,7-8H2,1H3,(H,17,18);1-3,5H,4,7H2
InChIKeyNCHVHXFPKGAIGG-UHFFFAOYSA-N
MW683.81 g/mol
LogP4.90
Rot. Bonds6

About 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

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 (PubChem CID 167625949) has the molecular formula C41H41N5O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID167625949
Molecular FormulaC41H41N5O5
Molecular Weight683.81 g/mol
Exact Mass683.31
IUPAC Name3-(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
SMILESCCC(=O)N1CCc2cc(C#CC(=O)CCc3cccnc3)ccc21.CCC(=O)N1CCc2cc(C#CC(=O)O)ccc21.NCc1cccnc1
InChIInChI=1S/C21H20N2O2.C14H13NO3.C6H8N2/c1-2-21(25)23-13-11-18-14-16(7-10-20(18)23)5-8-19(24)9-6-17-4-3-12-22-15-17;1-2-13(16)15-8-7-11-9-10(3-5-12(11)15)4-6-14(17)18;7-4-6-2-1-3-8-5-6/h3-4,7,10,12,14-15H,2,6,9,11,13H2,1H3;3,5,9H,2,7-8H2,1H3,(H,17,18);1-3,5H,4,7H2
InChIKeyNCHVHXFPKGAIGG-UHFFFAOYSA-N
XLogP4.90
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.81
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
1-(5-morpholin-4-yl-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110634578
4-(6-fluoro-1-propanoyl-2,3-dihydroindol-5-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 149220736
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
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-(2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-3-(4-propoxyphenyl)propan-1-one
CID 71994646
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
3-(3-fluorophenyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 167657587
1-acetyl-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-5-sulfonamide
CID 3640433
3-phenylpropanoyl chloride;pyridin-3-ylmethanamine
CID 158248172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCc2cc(C#CC(=O)CCc3cccnc3)ccc21.CCC(=O)N1CCc2cc(C#CC(=O)O)ccc21.NCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is NCHVHXFPKGAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C14H13NO3.C6H8N2/c1-2-21(25)23-13-11-18-14-16(7-10-20(18)23)5-8-19(24)9-6-17-4-3-12-22-15-17;1-2-13(16)15-8-7-11-9-10(3-5-12(11)15)4-6-14(17)18;7-4-6-2-1-3-8-5-6/h3-4,7,10,12,14-15H,2,6,9,11,13H2,1H3;3,5,9H,2,7-8H2,1H3,(H,17,18);1-3,5H,4,7H2.
What are the key properties of 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?
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 has a molecular weight of 683.81 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167625949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).