(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol

C29H37F2N3O — CID 121410880

IUPAC(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([C@H](O)C3CN(CCCF)C3)cc2)N1CC(C)(C)F
InChIInChI=1S/C29H37F2N3O/c1-19-15-24-23-7-4-5-8-25(23)32-26(24)27(34(19)18-29(2,3)31)20-9-11-21(12-10-20)28(35)22-16-33(17-22)14-6-13-30/h4-5,7-12,19,22,27-28,32,35H,6,13-18H2,1-3H3/t19-,27-,28+/m1/s1
InChIKeySVDAMJOWIOJLPJ-LHXLBICKSA-N
MW481.63 g/mol
LogP5.58
Rot. Bonds8

About (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol

(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol (PubChem CID 121410880) has the molecular formula C29H37F2N3O and a molecular weight of 481.63 g/mol. Its IUPAC name is (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol.

Molecular Properties

Compound Name(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol
PubChem CID121410880
Molecular FormulaC29H37F2N3O
Molecular Weight481.63 g/mol
Exact Mass481.29
IUPAC Name(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([C@H](O)C3CN(CCCF)C3)cc2)N1CC(C)(C)F
InChIInChI=1S/C29H37F2N3O/c1-19-15-24-23-7-4-5-8-25(23)32-26(24)27(34(19)18-29(2,3)31)20-9-11-21(12-10-20)28(35)22-16-33(17-22)14-6-13-30/h4-5,7-12,19,22,27-28,32,35H,6,13-18H2,1-3H3/t19-,27-,28+/m1/s1
InChIKeySVDAMJOWIOJLPJ-LHXLBICKSA-N
XLogP5.58
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol?
The IUPAC name of (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol (CID 121410880) is (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol.
What is the SMILES notation for (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol?
The canonical SMILES for (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([C@H](O)C3CN(CCCF)C3)cc2)N1CC(C)(C)F.
What is the InChIKey of (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol?
The InChIKey is SVDAMJOWIOJLPJ-LHXLBICKSA-N. The full InChI is InChI=1S/C29H37F2N3O/c1-19-15-24-23-7-4-5-8-25(23)32-26(24)27(34(19)18-29(2,3)31)20-9-11-21(12-10-20)28(35)22-16-33(17-22)14-6-13-30/h4-5,7-12,19,22,27-28,32,35H,6,13-18H2,1-3H3/t19-,27-,28+/m1/s1.
What are the key properties of (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol?
(R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol has a molecular weight of 481.63 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-[1-(3-fluoropropyl)azetidin-3-yl]methanol is sourced from PubChem (CID 121410880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).