(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

C53H57N5O5 — CID 167576848

IUPAC(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
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccc(C)nc4C)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.Cc1ccc(CN)c(C)n1
InChIInChI=1S/C27H28N2O2.C18H17NO3.C8H12N2/c1-4-27(31)29-16-15-24-17-23(11-13-25(24)29)21-7-9-22(10-8-21)26(30)14-12-20-6-5-18(2)28-19(20)3;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;1-6-3-4-8(5-9)7(2)10-6/h5-11,13,17H,4,12,14-16H2,1-3H3;3-8,11H,2,9-10H2,1H3,(H,21,22);3-4H,5,9H2,1-2H3
InChIKeyGQNKZXGLHAXACR-UHFFFAOYSA-N
MW844.07 g/mol
LogP9.99
Rot. Bonds10

About (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

(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 (PubChem CID 167576848) has the molecular formula C53H57N5O5 and a molecular weight of 844.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167576848
Molecular FormulaC53H57N5O5
Molecular Weight844.07 g/mol
Exact Mass843.44
IUPAC Name(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
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccc(C)nc4C)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.Cc1ccc(CN)c(C)n1
InChIInChI=1S/C27H28N2O2.C18H17NO3.C8H12N2/c1-4-27(31)29-16-15-24-17-23(11-13-25(24)29)21-7-9-22(10-8-21)26(30)14-12-20-6-5-18(2)28-19(20)3;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;1-6-3-4-8(5-9)7(2)10-6/h5-11,13,17H,4,12,14-16H2,1-3H3;3-8,11H,2,9-10H2,1H3,(H,21,22);3-4H,5,9H2,1-2H3
InChIKeyGQNKZXGLHAXACR-UHFFFAOYSA-N
XLogP9.99
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.07
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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
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
3-(3-fluorophenyl)-1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 167657587
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-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
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
N-(2-piperidin-1-ylethyl)-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzamide
CID 53109848
N-[(4-methoxyphenyl)methyl]-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzamide
CID 53109826
N-[(6-methyl-2-pyridinyl)methyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 87041730
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4ccc(C)nc4C)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.Cc1ccc(CN)c(C)n1.
What is the InChIKey of (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?
The InChIKey is GQNKZXGLHAXACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2.C18H17NO3.C8H12N2/c1-4-27(31)29-16-15-24-17-23(11-13-25(24)29)21-7-9-22(10-8-21)26(30)14-12-20-6-5-18(2)28-19(20)3;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;1-6-3-4-8(5-9)7(2)10-6/h5-11,13,17H,4,12,14-16H2,1-3H3;3-8,11H,2,9-10H2,1H3,(H,21,22);3-4H,5,9H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 844.07 g/mol, XLogP of 9.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167576848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).