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

C39H48ClNO4 — CID 91540367

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

(2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole (PubChem CID 91540367) has the molecular formula C39H48ClNO4 and a molecular weight of 630.27 g/mol. Its IUPAC name is (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole
• PubChem CID: 91540367
• Molecular Formula: C39H48ClNO4
• Molecular Weight: 630.27 g/mol
• Exact Mass: 629.33
• IUPAC Name: (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole
• SMILES: CCOc1cc(OC)c2c(c1)C(C)(C)C(/C=C/C1=C(Cl)C(=C/C=C3\N(C)c4c(OC)cc(OCC)cc4C3(C)C)CCC1)=C2C
• InChI: InChI=1S/C39H48ClNO4/c1-11-44-27-20-30-35(32(22-27)42-9)24(3)29(38(30,4)5)18-16-25-14-13-15-26(36(25)40)17-19-34-39(6,7)31-21-28(45-12-2)23-33(43-10)37(31)41(34)8/h16-23H,11-15H2,1-10H3/b18-16+,26-17?,34-19-
• InChIKey: CSQRRHIOAPPBLP-MUBHFFDKSA-N
• XLogP: 10.04
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.27
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole (CID 91540367) is (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole.

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

The canonical SMILES for (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole is CCOc1cc(OC)c2c(c1)C(C)(C)C(/C=C/C1=C(Cl)C(=C/C=C3\N(C)c4c(OC)cc(OCC)cc4C3(C)C)CCC1)=C2C.

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

The InChIKey is CSQRRHIOAPPBLP-MUBHFFDKSA-N. The full InChI is InChI=1S/C39H48ClNO4/c1-11-44-27-20-30-35(32(22-27)42-9)24(3)29(38(30,4)5)18-16-25-14-13-15-26(36(25)40)17-19-34-39(6,7)31-21-28(45-12-2)23-33(43-10)37(31)41(34)8/h16-23H,11-15H2,1-10H3/b18-16+,26-17?,34-19-.

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

(2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole has a molecular weight of 630.27 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[2-chloro-3-[(E)-2-(6-ethoxy-4-methoxy-1,1,3-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethoxy-7-methoxy-1,3,3-trimethylindole is sourced from PubChem (CID 91540367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).