ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate

C30H39F2N3O5 — CID 138693492

About ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate

ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate (PubChem CID 138693492) has the molecular formula C30H39F2N3O5 and a molecular weight of 559.65 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate
• PubChem CID: 138693492
• Molecular Formula: C30H39F2N3O5
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.29
• IUPAC Name: ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate
• SMILES: CCOC(=O)COCCCCCOCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)nc1
• InChI: InChI=1S/C30H39F2N3O5/c1-3-39-28(36)20-38-14-8-4-7-13-37-15-16-40-22-11-12-26(33-18-22)30-29-24(17-21(2)35(30)19-27(31)32)23-9-5-6-10-25(23)34-29/h5-6,9-12,18,21,27,30,34H,3-4,7-8,13-17,19-20H2,1-2H3/t21-,30-/m1/s1
• InChIKey: NRISACRQMLJRND-IIMAJNMQSA-N
• XLogP: 5.31
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate?

The IUPAC name of ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate (CID 138693492) is ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate.

What is the SMILES notation for ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate?

The canonical SMILES for ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate is CCOC(=O)COCCCCCOCCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)nc1.

What is the InChIKey of ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate?

The InChIKey is NRISACRQMLJRND-IIMAJNMQSA-N. The full InChI is InChI=1S/C30H39F2N3O5/c1-3-39-28(36)20-38-14-8-4-7-13-37-15-16-40-22-11-12-26(33-18-22)30-29-24(17-21(2)35(30)19-27(31)32)23-9-5-6-10-25(23)34-29/h5-6,9-12,18,21,27,30,34H,3-4,7-8,13-17,19-20H2,1-2H3/t21-,30-/m1/s1.

What are the key properties of ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate?

ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate has a molecular weight of 559.65 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-[[6-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]oxy]ethoxy]pentoxy]acetate is sourced from PubChem (CID 138693492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).