5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole

C26H26N2 — CID 641752

IUPAC5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole
SMILESCC1=C[C@@H](c2ccc3[nH]ccc3c2)[C@](C)(/C=C/c2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3/b12-8+/t23-,26-/m0/s1
InChIKeyAGXPNMMYDKKSMT-FSYXRNBESA-N
MW366.51 g/mol
LogP7.19
Rot. Bonds3

About 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole

5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole (PubChem CID 641752) has the molecular formula C26H26N2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole.

Molecular Properties

Compound Name5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole
PubChem CID641752
Molecular FormulaC26H26N2
Molecular Weight366.51 g/mol
Exact Mass366.21
IUPAC Name5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole
SMILESCC1=C[C@@H](c2ccc3[nH]ccc3c2)[C@](C)(/C=C/c2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3/b12-8+/t23-,26-/m0/s1
InChIKeyAGXPNMMYDKKSMT-FSYXRNBESA-N
XLogP7.19
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole?
The IUPAC name of 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole (CID 641752) is 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole.
What is the SMILES notation for 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole?
The canonical SMILES for 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole is CC1=C[C@@H](c2ccc3[nH]ccc3c2)[C@](C)(/C=C/c2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole?
The InChIKey is AGXPNMMYDKKSMT-FSYXRNBESA-N. The full InChI is InChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3/b12-8+/t23-,26-/m0/s1.
What are the key properties of 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole?
5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole has a molecular weight of 366.51 g/mol, XLogP of 7.19, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole is sourced from PubChem (CID 641752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).