(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

C23H31NO2 — CID 163038541

IUPAC(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C23H31NO2/c1-15(12-18-13-17-6-4-5-7-21(17)24-18)16-8-10-22(2,25)19-9-11-23(3,26)20(19)14-16/h4-7,13,16,19-20,24-26H,1,8-12,14H2,2-3H3/t16-,19-,20-,22+,23-/m0/s1
InChIKeyJLWUFSVHZQSSJC-HLZYPZQWSA-N
MW353.51 g/mol
LogP4.59
Rot. Bonds3

About (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol

(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (PubChem CID 163038541) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.

Molecular Properties

Compound Name(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
PubChem CID163038541
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C23H31NO2/c1-15(12-18-13-17-6-4-5-7-21(17)24-18)16-8-10-22(2,25)19-9-11-23(3,26)20(19)14-16/h4-7,13,16,19-20,24-26H,1,8-12,14H2,2-3H3/t16-,19-,20-,22+,23-/m0/s1
InChIKeyJLWUFSVHZQSSJC-HLZYPZQWSA-N
XLogP4.59
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The IUPAC name of (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol (CID 163038541) is (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol.
What is the SMILES notation for (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The canonical SMILES for (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is C=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
The InChIKey is JLWUFSVHZQSSJC-HLZYPZQWSA-N. The full InChI is InChI=1S/C23H31NO2/c1-15(12-18-13-17-6-4-5-7-21(17)24-18)16-8-10-22(2,25)19-9-11-23(3,26)20(19)14-16/h4-7,13,16,19-20,24-26H,1,8-12,14H2,2-3H3/t16-,19-,20-,22+,23-/m0/s1.
What are the key properties of (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol?
(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol has a molecular weight of 353.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol is sourced from PubChem (CID 163038541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).