3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid

C45H56N2O3 — CID 144839167

About 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid

3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid (PubChem CID 144839167) has the molecular formula C45H56N2O3 and a molecular weight of 672.95 g/mol. Its IUPAC name is 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
• PubChem CID: 144839167
• Molecular Formula: C45H56N2O3
• Molecular Weight: 672.95 g/mol
• Exact Mass: 672.43
• IUPAC Name: 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
• SMILES: CCCNc1ccccc1C(C)(C)C/C=C/C1=C(Oc2ccc(CCC(=O)O)cc2)/C(=C/C=C2/N(CCC)c3ccccc3C2(C)C)CCC1
• InChI: InChI=1S/C45H56N2O3/c1-7-31-46-39-20-11-9-18-37(39)44(3,4)30-14-17-34-15-13-16-35(43(34)50-36-26-22-33(23-27-36)24-29-42(48)49)25-28-41-45(5,6)38-19-10-12-21-40(38)47(41)32-8-2/h9-12,14,17-23,25-28,46H,7-8,13,15-16,24,29-32H2,1-6H3,(H,48,49)/b17-14+,35-25+,41-28+
• InChIKey: QLGCSEKIXNMKFT-AXPJKMOUSA-N
• XLogP: 11.28
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.95
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid (CID 144839167) is 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid is CCCNc1ccccc1C(C)(C)C/C=C/C1=C(Oc2ccc(CCC(=O)O)cc2)/C(=C/C=C2/N(CCC)c3ccccc3C2(C)C)CCC1.

What is the InChIKey of 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid?

The InChIKey is QLGCSEKIXNMKFT-AXPJKMOUSA-N. The full InChI is InChI=1S/C45H56N2O3/c1-7-31-46-39-20-11-9-18-37(39)44(3,4)30-14-17-34-15-13-16-35(43(34)50-36-26-22-33(23-27-36)24-29-42(48)49)25-28-41-45(5,6)38-19-10-12-21-40(38)47(41)32-8-2/h9-12,14,17-23,25-28,46H,7-8,13,15-16,24,29-32H2,1-6H3,(H,48,49)/b17-14+,35-25+,41-28+.

What are the key properties of 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid?

3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid has a molecular weight of 672.95 g/mol, XLogP of 11.28, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 144839167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).