(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C18H24N2O2 — CID 74234867

IUPAC(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCn1c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc2ccccc21
InChIInChI=1S/C18H24N2O2/c1-19-15(6-12-4-2-3-5-16(12)19)11-20-9-13-7-17(21)18(22)8-14(13)10-20/h2-6,13-14,17-18,21-22H,7-11H2,1H3/t13-,14+,17-,18-/m0/s1
InChIKeyDHDIZVAXYKIYOG-DACLVMHWSA-N
MW300.40 g/mol
LogP1.74
Rot. Bonds2

About (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 74234867) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID74234867
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCn1c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc2ccccc21
InChIInChI=1S/C18H24N2O2/c1-19-15(6-12-4-2-3-5-16(12)19)11-20-9-13-7-17(21)18(22)8-14(13)10-20/h2-6,13-14,17-18,21-22H,7-11H2,1H3/t13-,14+,17-,18-/m0/s1
InChIKeyDHDIZVAXYKIYOG-DACLVMHWSA-N
XLogP1.74
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 74234867) is (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cn1c(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cc2ccccc21.
What is the InChIKey of (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is DHDIZVAXYKIYOG-DACLVMHWSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-19-15(6-12-4-2-3-5-16(12)19)11-20-9-13-7-17(21)18(22)8-14(13)10-20/h2-6,13-14,17-18,21-22H,7-11H2,1H3/t13-,14+,17-,18-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 300.40 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-[(1-methylindol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 74234867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).