2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C23H23N5O2 — CID 162529220

IUPAC2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C(C)(C)O)c4c3)ccc(NC)c2C1=O
InChIInChI=1S/C23H23N5O2/c1-13(10-24)11-28-12-17-15(6-8-19(25-4)20(17)22(28)29)14-5-7-18-16(9-14)21(27-26-18)23(2,3)30/h5-9,25,30H,1,11-12H2,2-4H3,(H,26,27)
InChIKeyQMGJJQKTTHCWQS-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.53
Rot. Bonds5

About 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162529220) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162529220
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C(C)(C)O)c4c3)ccc(NC)c2C1=O
InChIInChI=1S/C23H23N5O2/c1-13(10-24)11-28-12-17-15(6-8-19(25-4)20(17)22(28)29)14-5-7-18-16(9-14)21(27-26-18)23(2,3)30/h5-9,25,30H,1,11-12H2,2-4H3,(H,26,27)
InChIKeyQMGJJQKTTHCWQS-UHFFFAOYSA-N
XLogP3.53
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162529220) is 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4n[nH]c(C(C)(C)O)c4c3)ccc(NC)c2C1=O.
What is the InChIKey of 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is QMGJJQKTTHCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-13(10-24)11-28-12-17-15(6-8-19(25-4)20(17)22(28)29)14-5-7-18-16(9-14)21(27-26-18)23(2,3)30/h5-9,25,30H,1,11-12H2,2-4H3,(H,26,27).
What are the key properties of 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 401.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-4-(methylamino)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162529220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).