1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone

C25H30N6O2 — CID 153195577

IUPAC1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC/C(=N\C2CCOC2)C(=C(N)c2c(C)[nH]c3cc(-c4cnn(C)c4)ccc23)C1
InChIInChI=1S/C25H30N6O2/c1-15-24(20-5-4-17(10-23(20)28-15)18-11-27-30(3)12-18)25(26)21-13-31(16(2)32)8-6-22(21)29-19-7-9-33-14-19/h4-5,10-12,19,28H,6-9,13-14,26H2,1-3H3/b25-21?,29-22+
InChIKeyZSAXFCROCZXWMR-QWYZRUKSSA-N
MW446.56 g/mol
LogP3.03
Rot. Bonds3

About 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone

1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone (PubChem CID 153195577) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone
PubChem CID153195577
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CC/C(=N\C2CCOC2)C(=C(N)c2c(C)[nH]c3cc(-c4cnn(C)c4)ccc23)C1
InChIInChI=1S/C25H30N6O2/c1-15-24(20-5-4-17(10-23(20)28-15)18-11-27-30(3)12-18)25(26)21-13-31(16(2)32)8-6-22(21)29-19-7-9-33-14-19/h4-5,10-12,19,28H,6-9,13-14,26H2,1-3H3/b25-21?,29-22+
InChIKeyZSAXFCROCZXWMR-QWYZRUKSSA-N
XLogP3.03
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone (CID 153195577) is 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone is CC(=O)N1CC/C(=N\C2CCOC2)C(=C(N)c2c(C)[nH]c3cc(-c4cnn(C)c4)ccc23)C1.
What is the InChIKey of 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone?
The InChIKey is ZSAXFCROCZXWMR-QWYZRUKSSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-24(20-5-4-17(10-23(20)28-15)18-11-27-30(3)12-18)25(26)21-13-31(16(2)32)8-6-22(21)29-19-7-9-33-14-19/h4-5,10-12,19,28H,6-9,13-14,26H2,1-3H3/b25-21?,29-22+.
What are the key properties of 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone?
1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-[2-methyl-6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-4-(oxolan-3-ylimino)piperidin-1-yl]ethanone is sourced from PubChem (CID 153195577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).