(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

C27H32Cl2FN3O3 — CID 135277067

About (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid

(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (PubChem CID 135277067) has the molecular formula C27H32Cl2FN3O3 and a molecular weight of 536.48 g/mol. Its IUPAC name is (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• PubChem CID: 135277067
• Molecular Formula: C27H32Cl2FN3O3
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccc(OCCNCCCF)c2Cl)N1C[C@H](C)C(=O)O
• InChI: InChI=1S/C27H32Cl2FN3O3/c1-16(27(34)35)15-33-17(2)14-19-18-6-3-4-7-21(18)32-25(19)26(33)23-20(28)8-9-22(24(23)29)36-13-12-31-11-5-10-30/h3-4,6-9,16-17,26,31-32H,5,10-15H2,1-2H3,(H,34,35)/t16-,17+,26+/m0/s1
• InChIKey: BVXHNEYXSTUIFZ-PAPQREIWSA-N
• XLogP: 5.86
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid (CID 135277067) is (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccc(OCCNCCCF)c2Cl)N1C[C@H](C)C(=O)O.

What is the InChIKey of (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

The InChIKey is BVXHNEYXSTUIFZ-PAPQREIWSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O3/c1-16(27(34)35)15-33-17(2)14-19-18-6-3-4-7-21(18)32-25(19)26(33)23-20(28)8-9-22(24(23)29)36-13-12-31-11-5-10-30/h3-4,6-9,16-17,26,31-32H,5,10-15H2,1-2H3,(H,34,35)/t16-,17+,26+/m0/s1.

What are the key properties of (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid?

(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 536.48 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135277067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).