5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one

C16H18N4O4 — CID 71583901

IUPAC5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
SMILESCCC(C)(O)c1cn(-c2ccc3c(c2)C2(OCCO2)C(=O)N3)nn1
InChIInChI=1S/C16H18N4O4/c1-3-15(2,22)13-9-20(19-18-13)10-4-5-12-11(8-10)16(14(21)17-12)23-6-7-24-16/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,17,21)
InChIKeyILDWDHLEFWVRDH-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.04
Rot. Bonds3

About 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one

5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one (PubChem CID 71583901) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
PubChem CID71583901
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
SMILESCCC(C)(O)c1cn(-c2ccc3c(c2)C2(OCCO2)C(=O)N3)nn1
InChIInChI=1S/C16H18N4O4/c1-3-15(2,22)13-9-20(19-18-13)10-4-5-12-11(8-10)16(14(21)17-12)23-6-7-24-16/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,17,21)
InChIKeyILDWDHLEFWVRDH-UHFFFAOYSA-N
XLogP1.04
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one (CID 71583901) is 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one is CCC(C)(O)c1cn(-c2ccc3c(c2)C2(OCCO2)C(=O)N3)nn1.
What is the InChIKey of 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
The InChIKey is ILDWDHLEFWVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-3-15(2,22)13-9-20(19-18-13)10-4-5-12-11(8-10)16(14(21)17-12)23-6-7-24-16/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,17,21).
What are the key properties of 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one?
5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one has a molecular weight of 330.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[4-(2-hydroxybutan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 71583901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).