(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol

C23H25NO5 — CID 102380548

IUPAC(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol
SMILESCOc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)C3=C[C@@H](O)[C@@H](O)C[C@H]32)cc1
InChIInChI=1S/C23H25NO5/c1-27-16-5-2-14(3-6-16)11-24-12-18(17-9-20(25)21(26)10-19(17)24)15-4-7-22-23(8-15)29-13-28-22/h2-9,18-21,25-26H,10-13H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyHNXCUIDIQQXFLX-NCYKPQTJSA-N
MW395.46 g/mol
LogP2.44
Rot. Bonds4

About (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol

(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol (PubChem CID 102380548) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol.

Molecular Properties

Compound Name(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol
PubChem CID102380548
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol
SMILESCOc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)C3=C[C@@H](O)[C@@H](O)C[C@H]32)cc1
InChIInChI=1S/C23H25NO5/c1-27-16-5-2-14(3-6-16)11-24-12-18(17-9-20(25)21(26)10-19(17)24)15-4-7-22-23(8-15)29-13-28-22/h2-9,18-21,25-26H,10-13H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyHNXCUIDIQQXFLX-NCYKPQTJSA-N
XLogP2.44
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol?
The IUPAC name of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol (CID 102380548) is (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol.
What is the SMILES notation for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol?
The canonical SMILES for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol is COc1ccc(CN2C[C@H](c3ccc4c(c3)OCO4)C3=C[C@@H](O)[C@@H](O)C[C@H]32)cc1.
What is the InChIKey of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol?
The InChIKey is HNXCUIDIQQXFLX-NCYKPQTJSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-16-5-2-14(3-6-16)11-24-12-18(17-9-20(25)21(26)10-19(17)24)15-4-7-22-23(8-15)29-13-28-22/h2-9,18-21,25-26H,10-13H2,1H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol?
(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol has a molecular weight of 395.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]-2,3,5,6,7,7a-hexahydroindole-5,6-diol is sourced from PubChem (CID 102380548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).