1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

C23H31NO4 — CID 162833898

IUPAC1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(Cc1cc2ccccc2[nH]1)C1CCC(C)(O)C2CC(O)C(O)(CO)C2C1
InChIInChI=1S/C23H31NO4/c1-14(9-17-10-16-5-3-4-6-20(16)24-17)15-7-8-22(2,27)18-12-21(26)23(28,13-25)19(18)11-15/h3-6,10,15,18-19,21,24-28H,1,7-9,11-13H2,2H3
InChIKeyHEFVXQKRKKBUQZ-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.54
Rot. Bonds4

About 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol

1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (PubChem CID 162833898) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.

Molecular Properties

Compound Name1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
PubChem CID162833898
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
SMILESC=C(Cc1cc2ccccc2[nH]1)C1CCC(C)(O)C2CC(O)C(O)(CO)C2C1
InChIInChI=1S/C23H31NO4/c1-14(9-17-10-16-5-3-4-6-20(16)24-17)15-7-8-22(2,27)18-12-21(26)23(28,13-25)19(18)11-15/h3-6,10,15,18-19,21,24-28H,1,7-9,11-13H2,2H3
InChIKeyHEFVXQKRKKBUQZ-UHFFFAOYSA-N
XLogP2.54
TPSA96.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The IUPAC name of 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol (CID 162833898) is 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol.
What is the SMILES notation for 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The canonical SMILES for 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is C=C(Cc1cc2ccccc2[nH]1)C1CCC(C)(O)C2CC(O)C(O)(CO)C2C1.
What is the InChIKey of 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
The InChIKey is HEFVXQKRKKBUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-14(9-17-10-16-5-3-4-6-20(16)24-17)15-7-8-22(2,27)18-12-21(26)23(28,13-25)19(18)11-15/h3-6,10,15,18-19,21,24-28H,1,7-9,11-13H2,2H3.
What are the key properties of 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol?
1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol has a molecular weight of 385.50 g/mol, XLogP of 2.54, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol is sourced from PubChem (CID 162833898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).