(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate

C14H16N2O4 — CID 91054471

IUPAC(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate
SMILESO=C(Cc1cc[nH]c1)On1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H16N2O4/c17-12(7-9-5-6-15-8-9)20-16-13(18)10-3-1-2-4-11(10)14(16)19/h5-6,8,15,18-19H,1-4,7H2
InChIKeyXVCIPVDSXVYRSD-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.30
Rot. Bonds3

About (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate

(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate (PubChem CID 91054471) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate.

Molecular Properties

Compound Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate
PubChem CID91054471
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate
SMILESO=C(Cc1cc[nH]c1)On1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H16N2O4/c17-12(7-9-5-6-15-8-9)20-16-13(18)10-3-1-2-4-11(10)14(16)19/h5-6,8,15,18-19H,1-4,7H2
InChIKeyXVCIPVDSXVYRSD-UHFFFAOYSA-N
XLogP1.30
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate?
The IUPAC name of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate (CID 91054471) is (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate.
What is the SMILES notation for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate?
The canonical SMILES for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate is O=C(Cc1cc[nH]c1)On1c(O)c2c(c1O)CCCC2.
What is the InChIKey of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate?
The InChIKey is XVCIPVDSXVYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12(7-9-5-6-15-8-9)20-16-13(18)10-3-1-2-4-11(10)14(16)19/h5-6,8,15,18-19H,1-4,7H2.
What are the key properties of (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate?
(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate has a molecular weight of 276.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 2-(1H-pyrrol-3-yl)acetate is sourced from PubChem (CID 91054471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).