2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile

C15H18N2O2 — CID 24819162

IUPAC2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile
SMILESCC(C)(O)c1[nH]c2ccc(C#N)cc2c1C(C)(C)O
InChIInChI=1S/C15H18N2O2/c1-14(2,18)12-10-7-9(8-16)5-6-11(10)17-13(12)15(3,4)19/h5-7,17-19H,1-4H3
InChIKeyGTPAOVRLMLOADC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.49
Rot. Bonds2

About 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile

2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile (PubChem CID 24819162) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile
PubChem CID24819162
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile
SMILESCC(C)(O)c1[nH]c2ccc(C#N)cc2c1C(C)(C)O
InChIInChI=1S/C15H18N2O2/c1-14(2,18)12-10-7-9(8-16)5-6-11(10)17-13(12)15(3,4)19/h5-7,17-19H,1-4H3
InChIKeyGTPAOVRLMLOADC-UHFFFAOYSA-N
XLogP2.49
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile?
The IUPAC name of 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile (CID 24819162) is 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile?
The canonical SMILES for 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile is CC(C)(O)c1[nH]c2ccc(C#N)cc2c1C(C)(C)O.
What is the InChIKey of 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile?
The InChIKey is GTPAOVRLMLOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-14(2,18)12-10-7-9(8-16)5-6-11(10)17-13(12)15(3,4)19/h5-7,17-19H,1-4H3.
What are the key properties of 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile?
2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-hydroxypropan-2-yl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 24819162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).