(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol

C18H25NO3 — CID 176591959

IUPAC(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol
SMILESCCOc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2NCC3)cc1OCC
InChIInChI=1S/C18H25NO3/c1-3-21-15-6-5-13(11-16(15)22-4-2)18-8-7-14(20)12-17(18)19-10-9-18/h5-8,11,14,17,19-20H,3-4,9-10,12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyIUDBNMNNDOCIBF-JLSDUUJJSA-N
MW303.40 g/mol
LogP2.40
Rot. Bonds5

About (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol

(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol (PubChem CID 176591959) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol
PubChem CID176591959
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol
SMILESCCOc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2NCC3)cc1OCC
InChIInChI=1S/C18H25NO3/c1-3-21-15-6-5-13(11-16(15)22-4-2)18-8-7-14(20)12-17(18)19-10-9-18/h5-8,11,14,17,19-20H,3-4,9-10,12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyIUDBNMNNDOCIBF-JLSDUUJJSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol (CID 176591959) is (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol is CCOc1ccc([C@@]23C=C[C@@H](O)C[C@@H]2NCC3)cc1OCC.
What is the InChIKey of (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol?
The InChIKey is IUDBNMNNDOCIBF-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-21-15-6-5-13(11-16(15)22-4-2)18-8-7-14(20)12-17(18)19-10-9-18/h5-8,11,14,17,19-20H,3-4,9-10,12H2,1-2H3/t14-,17+,18+/m1/s1.
What are the key properties of (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol?
(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol has a molecular weight of 303.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol is sourced from PubChem (CID 176591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).