(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H33F3N4O — CID 121410608

IUPAC(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H33F3N4O/c1-17-10-21-20-6-4-5-7-23(20)32-24(21)26(34(17)16-27(2,3)30)25-22(29)11-19(13-31-25)35-9-8-33-14-18(12-28)15-33/h4-7,11,13,17-18,26,32H,8-10,12,14-16H2,1-3H3/t17-,26+/m1/s1
InChIKeyBJBNGGUCBQNSLU-QUGAMOGWSA-N
MW486.58 g/mol
LogP5.07
Rot. Bonds8

About (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121410608) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121410608
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H33F3N4O/c1-17-10-21-20-6-4-5-7-23(20)32-24(21)26(34(17)16-27(2,3)30)25-22(29)11-19(13-31-25)35-9-8-33-14-18(12-28)15-33/h4-7,11,13,17-18,26,32H,8-10,12,14-16H2,1-3H3/t17-,26+/m1/s1
InChIKeyBJBNGGUCBQNSLU-QUGAMOGWSA-N
XLogP5.07
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121410608) is (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BJBNGGUCBQNSLU-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-17-10-21-20-6-4-5-7-23(20)32-24(21)26(34(17)16-27(2,3)30)25-22(29)11-19(13-31-25)35-9-8-33-14-18(12-28)15-33/h4-7,11,13,17-18,26,32H,8-10,12,14-16H2,1-3H3/t17-,26+/m1/s1.
What are the key properties of (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 486.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[3-fluoro-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121410608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).