(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol

C17H21NO — CID 67123077

IUPAC(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
SMILESCc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C17H21NO/c1-13-4-2-5-14(12-13)7-10-17(19)9-3-6-16-15(17)8-11-18-16/h2,4-5,12,15-16,18-19H,3,6,8-9,11H2,1H3/t15-,16-,17-/m1/s1
InChIKeyGHYROUUXOILKBN-BRWVUGGUSA-N
MW255.36 g/mol
LogP2.24
Rot. Bonds

About (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol

(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol (PubChem CID 67123077) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
PubChem CID67123077
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol
SMILESCc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C17H21NO/c1-13-4-2-5-14(12-13)7-10-17(19)9-3-6-16-15(17)8-11-18-16/h2,4-5,12,15-16,18-19H,3,6,8-9,11H2,1H3/t15-,16-,17-/m1/s1
InChIKeyGHYROUUXOILKBN-BRWVUGGUSA-N
XLogP2.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The IUPAC name of (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol (CID 67123077) is (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol.
What is the SMILES notation for (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The canonical SMILES for (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol is Cc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1.
What is the InChIKey of (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
The InChIKey is GHYROUUXOILKBN-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H21NO/c1-13-4-2-5-14(12-13)7-10-17(19)9-3-6-16-15(17)8-11-18-16/h2,4-5,12,15-16,18-19H,3,6,8-9,11H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol?
(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol has a molecular weight of 255.36 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-1,2,3,3a,5,6,7,7a-octahydroindol-4-ol is sourced from PubChem (CID 67123077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).