3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

C19H22N2O3 — CID 177449066

IUPAC3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESC[C@H](CO)Nc1c(/C=C2/N(C)c3ccccc3C2(C)C)c(=O)c1=O
InChIInChI=1S/C19H22N2O3/c1-11(10-22)20-16-12(17(23)18(16)24)9-15-19(2,3)13-7-5-6-8-14(13)21(15)4/h5-9,11,20,22H,10H2,1-4H3/b15-9+/t11-/m1/s1
InChIKeyXYXOLPDDDMYCMN-BTAWCLGRSA-N
MW326.40 g/mol
LogP1.84
Rot. Bonds4

About 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (PubChem CID 177449066) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
PubChem CID177449066
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
SMILESC[C@H](CO)Nc1c(/C=C2/N(C)c3ccccc3C2(C)C)c(=O)c1=O
InChIInChI=1S/C19H22N2O3/c1-11(10-22)20-16-12(17(23)18(16)24)9-15-19(2,3)13-7-5-6-8-14(13)21(15)4/h5-9,11,20,22H,10H2,1-4H3/b15-9+/t11-/m1/s1
InChIKeyXYXOLPDDDMYCMN-BTAWCLGRSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione (CID 177449066) is 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is C[C@H](CO)Nc1c(/C=C2/N(C)c3ccccc3C2(C)C)c(=O)c1=O.
What is the InChIKey of 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
The InChIKey is XYXOLPDDDMYCMN-BTAWCLGRSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11(10-22)20-16-12(17(23)18(16)24)9-15-19(2,3)13-7-5-6-8-14(13)21(15)4/h5-9,11,20,22H,10H2,1-4H3/b15-9+/t11-/m1/s1.
What are the key properties of 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione?
3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione has a molecular weight of 326.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 177449066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).