(1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H32F2N4O — CID 167072744

About (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167072744) has the molecular formula C27H32F2N4O and a molecular weight of 466.58 g/mol. Its IUPAC name is (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 167072744
• Molecular Formula: C27H32F2N4O
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C=C(CC)N1[C@H](c2ncc(OC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C27H32F2N4O/c1-4-17(2)33-18(3)12-22-21-8-5-6-9-24(21)31-25(22)27(33)26-23(29)13-19(14-30-26)34-20-15-32(16-20)11-7-10-28/h5-6,8-9,13-14,18,20,27,31H,2,4,7,10-12,15-16H2,1,3H3/t18-,27+/m1/s1
• InChIKey: MDDNWDCTBJYHHA-CLYVBNDRSA-N
• XLogP: 5.38
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167072744) is (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C(CC)N1[C@H](c2ncc(OC3CN(CCCF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is MDDNWDCTBJYHHA-CLYVBNDRSA-N. The full InChI is InChI=1S/C27H32F2N4O/c1-4-17(2)33-18(3)12-22-21-8-5-6-9-24(21)31-25(22)27(33)26-23(29)13-19(14-30-26)34-20-15-32(16-20)11-7-10-28/h5-6,8-9,13-14,18,20,27,31H,2,4,7,10-12,15-16H2,1,3H3/t18-,27+/m1/s1.

What are the key properties of (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 466.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-2-but-1-en-2-yl-1-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).