[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate

C27H28ClNO2 — CID 166626044

IUPAC[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate
SMILESC=C[C@@](C)(/C=C/c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CCC=C(C)C
InChIInChI=1S/C27H28ClNO2/c1-5-27(4,15-6-7-19(2)3)16-14-20-8-11-23(12-9-20)31-26(30)25-18-21-17-22(28)10-13-24(21)29-25/h5,7-14,16-18,29H,1,6,15H2,2-4H3/b16-14+/t27-/m1/s1
InChIKeyMZOBKELAOVRGKP-BKJWKRJESA-N
MW433.98 g/mol
LogP7.99
Rot. Bonds8

About [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate

[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate (PubChem CID 166626044) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate
PubChem CID166626044
Molecular FormulaC27H28ClNO2
Molecular Weight433.98 g/mol
Exact Mass433.18
IUPAC Name[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate
SMILESC=C[C@@](C)(/C=C/c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CCC=C(C)C
InChIInChI=1S/C27H28ClNO2/c1-5-27(4,15-6-7-19(2)3)16-14-20-8-11-23(12-9-20)31-26(30)25-18-21-17-22(28)10-13-24(21)29-25/h5,7-14,16-18,29H,1,6,15H2,2-4H3/b16-14+/t27-/m1/s1
InChIKeyMZOBKELAOVRGKP-BKJWKRJESA-N
XLogP7.99
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate?
The IUPAC name of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate (CID 166626044) is [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate?
The canonical SMILES for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate is C=C[C@@](C)(/C=C/c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)CCC=C(C)C.
What is the InChIKey of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate?
The InChIKey is MZOBKELAOVRGKP-BKJWKRJESA-N. The full InChI is InChI=1S/C27H28ClNO2/c1-5-27(4,15-6-7-19(2)3)16-14-20-8-11-23(12-9-20)31-26(30)25-18-21-17-22(28)10-13-24(21)29-25/h5,7-14,16-18,29H,1,6,15H2,2-4H3/b16-14+/t27-/m1/s1.
What are the key properties of [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate?
[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate has a molecular weight of 433.98 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl] 5-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 166626044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).