1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione

C36H30N4O5 — CID 123168552

IUPAC1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione
SMILESCc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3[nH]ccc3c2)nc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C36H30N4O5/c1-22-6-15-35(39-36(22)34(44)14-12-32(42)25-8-10-30-27(19-25)20-38-40-30)45-21-26-4-2-3-5-28(26)33(43)13-11-31(41)24-7-9-29-23(18-24)16-17-37-29/h2-10,15-20,37H,11-14,21H2,1H3,(H,38,40)
InChIKeyVROWEFWYKIHBKV-UHFFFAOYSA-N
MW598.66 g/mol
LogP7.02
Rot. Bonds13

About 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione

1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione (PubChem CID 123168552) has the molecular formula C36H30N4O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione
PubChem CID123168552
Molecular FormulaC36H30N4O5
Molecular Weight598.66 g/mol
Exact Mass598.22
IUPAC Name1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione
SMILESCc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3[nH]ccc3c2)nc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C36H30N4O5/c1-22-6-15-35(39-36(22)34(44)14-12-32(42)25-8-10-30-27(19-25)20-38-40-30)45-21-26-4-2-3-5-28(26)33(43)13-11-31(41)24-7-9-29-23(18-24)16-17-37-29/h2-10,15-20,37H,11-14,21H2,1H3,(H,38,40)
InChIKeyVROWEFWYKIHBKV-UHFFFAOYSA-N
XLogP7.02
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione with MolForge

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Related Compounds

(2s)-1-{[6-Furan-3-Yl-5-(3-Methyl-2h-Indazol-5-Yl)pyridin-3-Yl]oxy}-3-(1h-Indol-3-Yl)propan-2-Amine
CID 46225540
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-indazol-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46190874
(S)-1-(6-(furan-2-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine
CID 11633229
1-(1H-indol-3-yl)-2-((3-methoxyphenyl)amino)-2-(pyrazolo[1,5-a]pyridin-2-yl)ethanone
CID 86728689
N-(cyclopentyl(pyridin-2-yl)methyl)-3-(4-((1-methylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide
CID 89971850
3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
CID 118735386
6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431455
N-[(E)-[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1H-indole-3-carboxamide
CID 9689230
N-(2-phenoxypropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047159
N-(2-phenoxyethyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127047563
(2R)-2-[[6-(furan-2-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-phenylethanol
CID 137645361
(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600974

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione (CID 123168552) is 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione is Cc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3[nH]ccc3c2)nc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The InChIKey is VROWEFWYKIHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O5/c1-22-6-15-35(39-36(22)34(44)14-12-32(42)25-8-10-30-27(19-25)20-38-40-30)45-21-26-4-2-3-5-28(26)33(43)13-11-31(41)24-7-9-29-23(18-24)16-17-37-29/h2-10,15-20,37H,11-14,21H2,1H3,(H,38,40).
What are the key properties of 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione has a molecular weight of 598.66 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione is sourced from PubChem (CID 123168552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).