(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole

C16H21NO — CID 118709207

IUPAC(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole
SMILESCN1CCC2=CC[C@H](OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H21NO/c1-17-10-9-14-7-8-15(11-16(14)17)18-12-13-5-3-2-4-6-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m0/s1
InChIKeyCTYDRJJRSIVMEI-HOTGVXAUSA-N
MW243.35 g/mol
LogP3.00
Rot. Bonds3

About (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole

(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole (PubChem CID 118709207) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole
PubChem CID118709207
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole
SMILESCN1CCC2=CC[C@H](OCc3ccccc3)C[C@@H]21
InChIInChI=1S/C16H21NO/c1-17-10-9-14-7-8-15(11-16(14)17)18-12-13-5-3-2-4-6-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m0/s1
InChIKeyCTYDRJJRSIVMEI-HOTGVXAUSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole?
The IUPAC name of (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole (CID 118709207) is (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole.
What is the SMILES notation for (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole?
The canonical SMILES for (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole is CN1CCC2=CC[C@H](OCc3ccccc3)C[C@@H]21.
What is the InChIKey of (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole?
The InChIKey is CTYDRJJRSIVMEI-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H21NO/c1-17-10-9-14-7-8-15(11-16(14)17)18-12-13-5-3-2-4-6-13/h2-7,15-16H,8-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole?
(6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole has a molecular weight of 243.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-1-methyl-6-phenylmethoxy-2,3,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 118709207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).