(1R,2R,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-1,2,4-triol

C23H31NO3 — CID 162831789

IUPAC(1R,2R,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-1,2,4-triol
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C23H31NO3/c1-14(10-17-11-16-6-4-5-7-20(16)24-17)15-8-9-22(2,26)18-13-21(25)23(3,27)19(18)12-15/h4-7,11,15,18-19,21,24-27H,1,8-10,12-13H2,2-3H3/t15-,18-,19-,21+,22+,23+/m0/s1
InChIKeyUFAMYMLXQTVPNT-YZYAVBMNSA-N
MW369.51 g/mol
LogP3.57
Rot. Bonds3

About (1R,2R,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-1,2,4-triol

(1R,2R,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-1,2,4-triol (PubChem CID 162831789) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,2R,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-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,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-1,2,4-triol
PubChem CID162831789
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(1R,2R,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-1,2,4-triol
SMILESC=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1
InChIInChI=1S/C23H31NO3/c1-14(10-17-11-16-6-4-5-7-20(16)24-17)15-8-9-22(2,26)18-13-21(25)23(3,27)19(18)12-15/h4-7,11,15,18-19,21,24-27H,1,8-10,12-13H2,2-3H3/t15-,18-,19-,21+,22+,23+/m0/s1
InChIKeyUFAMYMLXQTVPNT-YZYAVBMNSA-N
XLogP3.57
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,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-1,2,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,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-1,2,4-triol?
The IUPAC name of (1R,2R,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-1,2,4-triol (CID 162831789) is (1R,2R,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-1,2,4-triol.
What is the SMILES notation for (1R,2R,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-1,2,4-triol?
The canonical SMILES for (1R,2R,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-1,2,4-triol is C=C(Cc1cc2ccccc2[nH]1)[C@H]1CC[C@@](C)(O)[C@H]2C[C@@H](O)[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1R,2R,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-1,2,4-triol?
The InChIKey is UFAMYMLXQTVPNT-YZYAVBMNSA-N. The full InChI is InChI=1S/C23H31NO3/c1-14(10-17-11-16-6-4-5-7-20(16)24-17)15-8-9-22(2,26)18-13-21(25)23(3,27)19(18)12-15/h4-7,11,15,18-19,21,24-27H,1,8-10,12-13H2,2-3H3/t15-,18-,19-,21+,22+,23+/m0/s1.
What are the key properties of (1R,2R,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-1,2,4-triol?
(1R,2R,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-1,2,4-triol has a molecular weight of 369.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,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-1,2,4-triol is sourced from PubChem (CID 162831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).