(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H27N3O3 — CID 72917804

IUPAC(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1ccc2cc(CN3C[C@H]4CN(CCO)C[C@@]4(C(=O)O)C3)ccc21
InChIInChI=1S/C20H27N3O3/c1-2-23-6-5-16-9-15(3-4-18(16)23)10-22-12-17-11-21(7-8-24)13-20(17,14-22)19(25)26/h3-6,9,17,24H,2,7-8,10-14H2,1H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyYCZGUKLCWJNVSQ-YLJYHZDGSA-N
MW357.45 g/mol
LogP1.47
Rot. Bonds6

About (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72917804) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72917804
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1ccc2cc(CN3C[C@H]4CN(CCO)C[C@@]4(C(=O)O)C3)ccc21
InChIInChI=1S/C20H27N3O3/c1-2-23-6-5-16-9-15(3-4-18(16)23)10-22-12-17-11-21(7-8-24)13-20(17,14-22)19(25)26/h3-6,9,17,24H,2,7-8,10-14H2,1H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyYCZGUKLCWJNVSQ-YLJYHZDGSA-N
XLogP1.47
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72917804) is (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCn1ccc2cc(CN3C[C@H]4CN(CCO)C[C@@]4(C(=O)O)C3)ccc21.
What is the InChIKey of (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YCZGUKLCWJNVSQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-23-6-5-16-9-15(3-4-18(16)23)10-22-12-17-11-21(7-8-24)13-20(17,14-22)19(25)26/h3-6,9,17,24H,2,7-8,10-14H2,1H3,(H,25,26)/t17-,20-/m1/s1.
What are the key properties of (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(1-ethylindol-5-yl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72917804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).