2-[4-[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]butoxy]acetic acid

C27H33F2N3O5 — CID 138693389

About 2-[4-[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]butoxy]acetic acid

2-[4-[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]butoxy]acetic acid (PubChem CID 138693389) has the molecular formula C27H33F2N3O5 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[4-[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]butoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[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]butoxy]acetic acid
• PubChem CID: 138693389
• Molecular Formula: C27H33F2N3O5
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[4-[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]butoxy]acetic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCOCCCCOCC(=O)O)cn2)N1CC(F)F
• InChI: InChI=1S/C27H33F2N3O5/c1-18-14-21-20-6-2-3-7-22(20)31-26(21)27(32(18)16-24(28)29)23-9-8-19(15-30-23)37-13-12-35-10-4-5-11-36-17-25(33)34/h2-3,6-9,15,18,24,27,31H,4-5,10-14,16-17H2,1H3,(H,33,34)/t18-,27-/m1/s1
• InChIKey: WQAHAMQPFXYYNC-DNOBIOAJSA-N
• XLogP: 4.44
• TPSA: 96.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[4-[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]butoxy]acetic acid?

The IUPAC name of 2-[4-[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]butoxy]acetic acid (CID 138693389) is 2-[4-[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]butoxy]acetic acid.

What is the SMILES notation for 2-[4-[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]butoxy]acetic acid?

The canonical SMILES for 2-[4-[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]butoxy]acetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCOCCCCOCC(=O)O)cn2)N1CC(F)F.

What is the InChIKey of 2-[4-[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]butoxy]acetic acid?

The InChIKey is WQAHAMQPFXYYNC-DNOBIOAJSA-N. The full InChI is InChI=1S/C27H33F2N3O5/c1-18-14-21-20-6-2-3-7-22(20)31-26(21)27(32(18)16-24(28)29)23-9-8-19(15-30-23)37-13-12-35-10-4-5-11-36-17-25(33)34/h2-3,6-9,15,18,24,27,31H,4-5,10-14,16-17H2,1H3,(H,33,34)/t18-,27-/m1/s1.

What are the key properties of 2-[4-[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]butoxy]acetic acid?

2-[4-[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]butoxy]acetic acid has a molecular weight of 517.57 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[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]butoxy]acetic acid is sourced from PubChem (CID 138693389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).