(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H34F2N4O — CID 121411115

IUPAC(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-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](c2ccc(OCCN3CC(CF)C3)nc2)N1CC(C)(C)F
InChIInChI=1S/C27H34F2N4O/c1-18-12-22-21-6-4-5-7-23(21)31-25(22)26(33(18)17-27(2,3)29)20-8-9-24(30-14-20)34-11-10-32-15-19(13-28)16-32/h4-9,14,18-19,26,31H,10-13,15-17H2,1-3H3/t18-,26-/m1/s1
InChIKeyHMBHYZQMMZFMAK-WXTAPIANSA-N
MW468.59 g/mol
LogP4.93
Rot. Bonds8

About (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 121411115) has the molecular formula C27H34F2N4O and a molecular weight of 468.59 g/mol. Its IUPAC name is (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID121411115
Molecular FormulaC27H34F2N4O
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-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](c2ccc(OCCN3CC(CF)C3)nc2)N1CC(C)(C)F
InChIInChI=1S/C27H34F2N4O/c1-18-12-22-21-6-4-5-7-23(21)31-25(22)26(33(18)17-27(2,3)29)20-8-9-24(30-14-20)34-11-10-32-15-19(13-28)16-32/h4-9,14,18-19,26,31H,10-13,15-17H2,1-3H3/t18-,26-/m1/s1
InChIKeyHMBHYZQMMZFMAK-WXTAPIANSA-N
XLogP4.93
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.93
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 (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 121411115) is (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-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](c2ccc(OCCN3CC(CF)C3)nc2)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HMBHYZQMMZFMAK-WXTAPIANSA-N. The full InChI is InChI=1S/C27H34F2N4O/c1-18-12-22-21-6-4-5-7-23(21)31-25(22)26(33(18)17-27(2,3)29)20-8-9-24(30-14-20)34-11-10-32-15-19(13-28)16-32/h4-9,14,18-19,26,31H,10-13,15-17H2,1-3H3/t18-,26-/m1/s1.
What are the key properties of (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 468.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[6-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-3-pyridinyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 121411115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).