[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol

C41H47N2O3+ — CID 123241394

IUPAC[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2cc(CO)ccc21
InChIInChI=1S/C41H47N2O3/c1-8-42-35-21-15-28(27-44)25-33(35)40(3,4)37(42)23-18-29-16-17-30(39(29)46-31-13-11-10-12-14-31)19-24-38-41(5,6)34-26-32(45-7)20-22-36(34)43(38)9-2/h10-15,18-26,44H,8-9,16-17,27H2,1-7H3/q+1
InChIKeyOKZRTZKPUAUEGA-UHFFFAOYSA-N
MW615.84 g/mol
LogP8.89
Rot. Bonds9

About [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol

[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol (PubChem CID 123241394) has the molecular formula C41H47N2O3+ and a molecular weight of 615.84 g/mol. Its IUPAC name is [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol.

Molecular Properties

Compound Name[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol
PubChem CID123241394
Molecular FormulaC41H47N2O3+
Molecular Weight615.84 g/mol
Exact Mass615.36
IUPAC Name[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol
SMILESCCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2cc(CO)ccc21
InChIInChI=1S/C41H47N2O3/c1-8-42-35-21-15-28(27-44)25-33(35)40(3,4)37(42)23-18-29-16-17-30(39(29)46-31-13-11-10-12-14-31)19-24-38-41(5,6)34-26-32(45-7)20-22-36(34)43(38)9-2/h10-15,18-26,44H,8-9,16-17,27H2,1-7H3/q+1
InChIKeyOKZRTZKPUAUEGA-UHFFFAOYSA-N
XLogP8.89
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-[4-(4-methoxyphenyl)iodanuidylphenoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
CID 59821733
[4-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]oxyphenyl]-diphenylsulfanium
CID 59821715
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 59821694
(2E)-2-[(2E)-2-[2-[4-(4-butoxyphenyl)iodanuidylphenoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 59821727
(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 59021977
(2E)-2-[(2E)-2-[2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]-3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3,5-trimethylindole;2-[(E)-2-[(3E)-3-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopenten-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium;[(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol;3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-(hydroxymethyl)-1-(2-methoxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-methyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopenten-1-yl]ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propan-1-ol;octahexafluorophosphate
CID 160924907
(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
CID 129092235
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
CID 78117466
[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
CID 10349426
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
(2E)-2-[(2E)-2-[3-[(E)-2-[5-methoxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-tritylsulfanylcyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3,5-trimethylindole
CID 159217190

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol?
The IUPAC name of [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol (CID 123241394) is [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol.
What is the SMILES notation for [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol?
The canonical SMILES for [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol is CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2cc(CO)ccc21.
What is the InChIKey of [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol?
The InChIKey is OKZRTZKPUAUEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2O3/c1-8-42-35-21-15-28(27-44)25-33(35)40(3,4)37(42)23-18-29-16-17-30(39(29)46-31-13-11-10-12-14-31)19-24-38-41(5,6)34-26-32(45-7)20-22-36(34)43(38)9-2/h10-15,18-26,44H,8-9,16-17,27H2,1-7H3/q+1.
What are the key properties of [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol?
[1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol has a molecular weight of 615.84 g/mol, XLogP of 8.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-[2-[3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-5-yl]methanol is sourced from PubChem (CID 123241394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).