N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H25N3O2 — CID 172669929

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc4cc[nH]c4c3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H25N3O2/c1-12(23)21-18-7-15-10-22(11-16(15)8-19(18)24)9-13-2-3-14-4-5-20-17(14)6-13/h2-6,15-16,18-20,24H,7-11H2,1H3,(H,21,23)/t15-,16+,18-,19-/m1/s1
InChIKeyZKMAIUPSGRUTKL-UKBAYJJMSA-N
MW327.43 g/mol
LogP1.88
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172669929) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172669929
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc4cc[nH]c4c3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H25N3O2/c1-12(23)21-18-7-15-10-22(11-16(15)8-19(18)24)9-13-2-3-14-4-5-20-17(14)6-13/h2-6,15-16,18-20,24H,7-11H2,1H3,(H,21,23)/t15-,16+,18-,19-/m1/s1
InChIKeyZKMAIUPSGRUTKL-UKBAYJJMSA-N
XLogP1.88
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172669929) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc4cc[nH]c4c3)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is ZKMAIUPSGRUTKL-UKBAYJJMSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12(23)21-18-7-15-10-22(11-16(15)8-19(18)24)9-13-2-3-14-4-5-20-17(14)6-13/h2-6,15-16,18-20,24H,7-11H2,1H3,(H,21,23)/t15-,16+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 327.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172669929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).