1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione

C27H26N2O5 — CID 167687350

IUPAC1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc4ccn(C)c4c3)n2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-29-14-13-17-5-6-19(15-21(17)29)27-25(33-3)12-8-20(28-27)23(31)10-9-22(30)18-7-11-24(32-2)26(16-18)34-4/h5-8,11-16H,9-10H2,1-4H3
InChIKeyLDZQNKLPZOEVJF-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.11
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 167687350) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione
PubChem CID167687350
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc4ccn(C)c4c3)n2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-29-14-13-17-5-6-19(15-21(17)29)27-25(33-3)12-8-20(28-27)23(31)10-9-22(30)18-7-11-24(32-2)26(16-18)34-4/h5-8,11-16H,9-10H2,1-4H3
InChIKeyLDZQNKLPZOEVJF-UHFFFAOYSA-N
XLogP5.11
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 159859029
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
CID 158408010
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 167591137
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
CID 167664309
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]butane-1,4-dione
CID 167552594
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
1-(3-methoxy-4-propoxyphenyl)-4-(5-methoxy-6-trimethylstannyl-2-pyridinyl)butane-1,4-dione
CID 157351064
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(5-fluoro-3-pyridinyl)butane-1,4-dione
CID 167552786
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(1H-indazol-3-yl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 147440895
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione (CID 167687350) is 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc4ccn(C)c4c3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is LDZQNKLPZOEVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-29-14-13-17-5-6-19(15-21(17)29)27-25(33-3)12-8-20(28-27)23(31)10-9-22(30)18-7-11-24(32-2)26(16-18)34-4/h5-8,11-16H,9-10H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 458.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 167687350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).