(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H22BrF3N2 — CID 135230853

IUPAC(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H](CF)CN1[C@H](c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C22H22BrF3N2/c1-12(10-24)11-28-13(2)7-16-15-5-3-4-6-19(15)27-21(16)22(28)20-17(25)8-14(23)9-18(20)26/h3-6,8-9,12-13,22,27H,7,10-11H2,1-2H3/t12-,13-,22-/m1/s1
InChIKeyABXKZCXZMDMIEP-GIYNXVAASA-N
MW451.33 g/mol
LogP6.15
Rot. Bonds4

About (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 135230853) has the molecular formula C22H22BrF3N2 and a molecular weight of 451.33 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID135230853
Molecular FormulaC22H22BrF3N2
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Name(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H](CF)CN1[C@H](c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C22H22BrF3N2/c1-12(10-24)11-28-13(2)7-16-15-5-3-4-6-19(15)27-21(16)22(28)20-17(25)8-14(23)9-18(20)26/h3-6,8-9,12-13,22,27H,7,10-11H2,1-2H3/t12-,13-,22-/m1/s1
InChIKeyABXKZCXZMDMIEP-GIYNXVAASA-N
XLogP6.15
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 135230853) is (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@H](CF)CN1[C@H](c2c(F)cc(Br)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ABXKZCXZMDMIEP-GIYNXVAASA-N. The full InChI is InChI=1S/C22H22BrF3N2/c1-12(10-24)11-28-13(2)7-16-15-5-3-4-6-19(15)27-21(16)22(28)20-17(25)8-14(23)9-18(20)26/h3-6,8-9,12-13,22,27H,7,10-11H2,1-2H3/t12-,13-,22-/m1/s1.
What are the key properties of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 451.33 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-[(2S)-3-fluoro-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 135230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).