(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole

C39H48ClNO2 — CID 59871083

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole (PubChem CID 59871083) has the molecular formula C39H48ClNO2 and a molecular weight of 598.27 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole
• PubChem CID: 59871083
• Molecular Formula: C39H48ClNO2
• Molecular Weight: 598.27 g/mol
• Exact Mass: 597.34
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole
• SMILES: CCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4c(C)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(C)c21
• InChI: InChI=1S/C39H48ClNO2/c1-11-30-31(38(5,6)32-22-28(42-9)20-24(3)35(30)32)18-16-26-14-13-15-27(36(26)40)17-19-34-39(7,8)33-23-29(43-10)21-25(4)37(33)41(34)12-2/h16-23H,11-15H2,1-10H3/b18-16+,27-17+,34-19-
• InChIKey: MELKJMRVIVCLOL-OOUMCCDESA-N
• XLogP: 10.64
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.27
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole (CID 59871083) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole is CCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CC)c4c(C)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(C)c21.

What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole?

The InChIKey is MELKJMRVIVCLOL-OOUMCCDESA-N. The full InChI is InChI=1S/C39H48ClNO2/c1-11-30-31(38(5,6)32-22-28(42-9)20-24(3)35(30)32)18-16-26-14-13-15-27(36(26)40)17-19-34-39(7,8)33-23-29(43-10)21-25(4)37(33)41(34)12-2/h16-23H,11-15H2,1-10H3/b18-16+,27-17+,34-19-.

What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole has a molecular weight of 598.27 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole is sourced from PubChem (CID 59871083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).