ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate

C29H37F2N3O4 — CID 142609624

About ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate

ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate (PubChem CID 142609624) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate
• PubChem CID: 142609624
• Molecular Formula: C29H37F2N3O4
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.28
• IUPAC Name: ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate
• SMILES: CCOC(=O)COCCCCCCOC1=CN/C(=C2/c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)C=C1
• InChI: InChI=1S/C29H37F2N3O4/c1-3-37-27(35)19-36-14-8-4-5-9-15-38-21-12-13-25(32-17-21)29-28-23(16-20(2)34(29)18-26(30)31)22-10-6-7-11-24(22)33-28/h6-7,10-13,17,20,26,32-33H,3-5,8-9,14-16,18-19H2,1-2H3/b29-25-/t20-/m1/s1
• InChIKey: FUEFLZJXNRHGOV-UBCNJAKJSA-N
• XLogP: 5.51
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate?

The IUPAC name of ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate (CID 142609624) is ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate.

What is the SMILES notation for ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate?

The canonical SMILES for ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate is CCOC(=O)COCCCCCCOC1=CN/C(=C2/c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)C=C1.

What is the InChIKey of ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate?

The InChIKey is FUEFLZJXNRHGOV-UBCNJAKJSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-3-37-27(35)19-36-14-8-4-5-9-15-38-21-12-13-25(32-17-21)29-28-23(16-20(2)34(29)18-26(30)31)22-10-6-7-11-24(22)33-28/h6-7,10-13,17,20,26,32-33H,3-5,8-9,14-16,18-19H2,1-2H3/b29-25-/t20-/m1/s1.

What are the key properties of ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate?

ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate has a molecular weight of 529.63 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[[(6Z)-6-[(3R)-2-(2,2-difluoroethyl)-3-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylidene]-1H-pyridin-3-yl]oxy]hexoxy]acetate is sourced from PubChem (CID 142609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).