3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate

C38H41ClN2O6 — CID 58647249

About 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate

3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate (PubChem CID 58647249) has the molecular formula C38H41ClN2O6 and a molecular weight of 657.21 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate
• PubChem CID: 58647249
• Molecular Formula: C38H41ClN2O6
• Molecular Weight: 657.21 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate
• SMILES: COc1cc2c(cc1CO)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C#CC(=O)[O-]
• InChI: InChI=1S/C38H41ClN2O6/c1-37(2)27-19-31(46-7)32(47-8)20-28(27)40(5)33(37)14-12-23-10-9-11-24(36(23)39)13-15-34-38(3,4)26-18-25(22-42)30(45-6)21-29(26)41(34)17-16-35(43)44/h12-15,18-21,42H,9-11,22H2,1-8H3
• InChIKey: IZFNVKYXAVPQRO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.21
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate (CID 58647249) is 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate is COc1cc2c(cc1CO)C(C)(C)/C(=C/C=C1\CCCC(/C=C/C3=[N+](C)c4cc(OC)c(OC)cc4C3(C)C)=C1Cl)N2C#CC(=O)[O-].

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate?

The InChIKey is IZFNVKYXAVPQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN2O6/c1-37(2)27-19-31(46-7)32(47-8)20-28(27)40(5)33(37)14-12-23-10-9-11-24(36(23)39)13-15-34-38(3,4)26-18-25(22-42)30(45-6)21-29(26)41(34)17-16-35(43)44/h12-15,18-21,42H,9-11,22H2,1-8H3.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate?

3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate has a molecular weight of 657.21 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,6-dimethoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-(hydroxymethyl)-6-methoxy-3,3-dimethylindol-1-yl]prop-2-ynoate is sourced from PubChem (CID 58647249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).