5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole

C16H23NO — CID 71043782

IUPAC5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole
SMILESCC[C@H](C)/C=C(\C)OC1=CNC2C=CC(C)=CC12
InChIInChI=1S/C16H23NO/c1-5-11(2)8-13(4)18-16-10-17-15-7-6-12(3)9-14(15)16/h6-11,14-15,17H,5H2,1-4H3/b13-8+/t11-,14?,15?/m0/s1
InChIKeyWAKURMQMHGDWEM-BMHANICPSA-N
MW245.37 g/mol
LogP3.90
Rot. Bonds4

About 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole

5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole (PubChem CID 71043782) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole.

Molecular Properties

Compound Name5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole
PubChem CID71043782
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole
SMILESCC[C@H](C)/C=C(\C)OC1=CNC2C=CC(C)=CC12
InChIInChI=1S/C16H23NO/c1-5-11(2)8-13(4)18-16-10-17-15-7-6-12(3)9-14(15)16/h6-11,14-15,17H,5H2,1-4H3/b13-8+/t11-,14?,15?/m0/s1
InChIKeyWAKURMQMHGDWEM-BMHANICPSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole?
The IUPAC name of 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole (CID 71043782) is 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole.
What is the SMILES notation for 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole?
The canonical SMILES for 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole is CC[C@H](C)/C=C(\C)OC1=CNC2C=CC(C)=CC12.
What is the InChIKey of 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole?
The InChIKey is WAKURMQMHGDWEM-BMHANICPSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-11(2)8-13(4)18-16-10-17-15-7-6-12(3)9-14(15)16/h6-11,14-15,17H,5H2,1-4H3/b13-8+/t11-,14?,15?/m0/s1.
What are the key properties of 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole?
5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole has a molecular weight of 245.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(E,4S)-4-methylhex-2-en-2-yl]oxy-3a,7a-dihydro-1H-indole is sourced from PubChem (CID 71043782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).