(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C16H21N — CID 155030959

IUPAC(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESC=Cc1ccc([C@H]2CCC3NCC[C@H]3C2)cc1
InChIInChI=1S/C16H21N/c1-2-12-3-5-13(6-4-12)14-7-8-16-15(11-14)9-10-17-16/h2-6,14-17H,1,7-11H2/t14-,15-,16?/m0/s1
InChIKeyUALFKTPAYWIFPX-KSCSMHSMSA-N
MW227.35 g/mol
LogP3.58
Rot. Bonds2

About (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 155030959) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID155030959
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESC=Cc1ccc([C@H]2CCC3NCC[C@H]3C2)cc1
InChIInChI=1S/C16H21N/c1-2-12-3-5-13(6-4-12)14-7-8-16-15(11-14)9-10-17-16/h2-6,14-17H,1,7-11H2/t14-,15-,16?/m0/s1
InChIKeyUALFKTPAYWIFPX-KSCSMHSMSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 155030959) is (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is C=Cc1ccc([C@H]2CCC3NCC[C@H]3C2)cc1.
What is the InChIKey of (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is UALFKTPAYWIFPX-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H21N/c1-2-12-3-5-13(6-4-12)14-7-8-16-15(11-14)9-10-17-16/h2-6,14-17H,1,7-11H2/t14-,15-,16?/m0/s1.
What are the key properties of (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
(3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 227.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-5-(4-ethenylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 155030959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).