5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one

C20H26N4O2 — CID 97401589

IUPAC5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one
SMILESCC(C)N1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21
InChIInChI=1S/C20H26N4O2/c1-14(2)24-18-5-4-16(21-11-15-12-22-23(3)13-15)10-17(18)20(19(24)25)6-8-26-9-7-20/h4-5,10,12-14,21H,6-9,11H2,1-3H3
InChIKeyZQIYWCLQQXWHMX-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.84
Rot. Bonds4

About 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one

5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one (PubChem CID 97401589) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one
PubChem CID97401589
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one
SMILESCC(C)N1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21
InChIInChI=1S/C20H26N4O2/c1-14(2)24-18-5-4-16(21-11-15-12-22-23(3)13-15)10-17(18)20(19(24)25)6-8-26-9-7-20/h4-5,10,12-14,21H,6-9,11H2,1-3H3
InChIKeyZQIYWCLQQXWHMX-UHFFFAOYSA-N
XLogP2.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one (CID 97401589) is 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one is CC(C)N1C(=O)C2(CCOCC2)c2cc(NCc3cnn(C)c3)ccc21.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one?
The InChIKey is ZQIYWCLQQXWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(2)24-18-5-4-16(21-11-15-12-22-23(3)13-15)10-17(18)20(19(24)25)6-8-26-9-7-20/h4-5,10,12-14,21H,6-9,11H2,1-3H3.
What are the key properties of 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one?
5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methylamino]-1-propan-2-ylspiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 97401589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).