(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one

C19H18N2O2 — CID 7341830

IUPAC(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESC[C@@H](CO)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-12(11-22)21-18(14-7-2-3-8-15(14)19(21)23)16-10-20-17-9-5-4-6-13(16)17/h2-10,12,18,20,22H,11H2,1H3/t12-,18-/m0/s1
InChIKeyQBEPPLKBCKJLKA-SGTLLEGYSA-N
MW306.37 g/mol
LogP3.09
Rot. Bonds3

About (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one

(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 7341830) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID7341830
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESC[C@@H](CO)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-12(11-22)21-18(14-7-2-3-8-15(14)19(21)23)16-10-20-17-9-5-4-6-13(16)17/h2-10,12,18,20,22H,11H2,1H3/t12-,18-/m0/s1
InChIKeyQBEPPLKBCKJLKA-SGTLLEGYSA-N
XLogP3.09
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (CID 7341830) is (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is C[C@@H](CO)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is QBEPPLKBCKJLKA-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12(11-22)21-18(14-7-2-3-8-15(14)19(21)23)16-10-20-17-9-5-4-6-13(16)17/h2-10,12,18,20,22H,11H2,1H3/t12-,18-/m0/s1.
What are the key properties of (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 7341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).