(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole

C31H38ClN2+ — CID 143492898

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole
SMILESC=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C
InChIInChI=1S/C31H38ClN2/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3/q+1
InChIKeyFHQDRLFWEODSDD-UHFFFAOYSA-N
MW474.11 g/mol
LogP7.96
Rot. Bonds5

About (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole

(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole (PubChem CID 143492898) has the molecular formula C31H38ClN2+ and a molecular weight of 474.11 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole
PubChem CID143492898
Molecular FormulaC31H38ClN2+
Molecular Weight474.11 g/mol
Exact Mass473.27
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole
SMILESC=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C
InChIInChI=1S/C31H38ClN2/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3/q+1
InChIKeyFHQDRLFWEODSDD-UHFFFAOYSA-N
XLogP7.96
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.11
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole (CID 143492898) is (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole is C=CC1=C(C=C)C(C)(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(C)C4=CCCC=C4C3(C)C)CC2)=[N+]1C.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole?
The InChIKey is FHQDRLFWEODSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN2/c1-9-23-25(10-2)33(7)27(30(23,3)4)19-17-21-15-16-22(29(21)32)18-20-28-31(5,6)24-13-11-12-14-26(24)34(28)8/h9-10,13-14,17-20H,1-2,11-12,15-16H2,3-8H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole?
(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole has a molecular weight of 474.11 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole is sourced from PubChem (CID 143492898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).