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

C23H28FN3 — CID 167601842

IUPAC(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)cn1
InChIInChI=1S/C23H28FN3/c1-5-17-11-10-16(13-25-17)22-21-19(18-8-6-7-9-20(18)26-21)12-15(2)27(22)14-23(3,4)24/h6-11,13,15,22,26H,5,12,14H2,1-4H3/t15-,22-/m1/s1
InChIKeyJVRFZMWFVQYUAR-IVZQSRNASA-N
MW365.50 g/mol
LogP5.21
Rot. Bonds4

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

(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167601842) has the molecular formula C23H28FN3 and a molecular weight of 365.50 g/mol. Its IUPAC name is (1R,3R)-1-(6-ethyl-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-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID167601842
Molecular FormulaC23H28FN3
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)cn1
InChIInChI=1S/C23H28FN3/c1-5-17-11-10-16(13-25-17)22-21-19(18-8-6-7-9-20(18)26-21)12-15(2)27(22)14-23(3,4)24/h6-11,13,15,22,26H,5,12,14H2,1-4H3/t15-,22-/m1/s1
InChIKeyJVRFZMWFVQYUAR-IVZQSRNASA-N
XLogP5.21
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-ethyl-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-2,4-difluoro-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol;3-[1-(6-ethyl-3-pyridinyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 167682581
(1S,3R)-1-(5-ethoxy-3-fluoro-2-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427704
5-(azetidin-3-yloxy)-2-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950734
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-(1-propylazetidin-3-yl)oxy-1,3-thiazole
CID 170950761
(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160584337
6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridin-3-amine
CID 175845873
(E)-3-[5-fluoro-6-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 166630318
trans-(1S,2S)-2-[[4-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 171785522
(1R,3R)-1-(2-fluoro-6-methoxyphenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 175219394
(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951215
5-bromo-2-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,3-thiazole
CID 170950871

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(6-ethyl-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-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167601842) is (1R,3R)-1-(6-ethyl-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-ethyl-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-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)cn1.
What is the InChIKey of (1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JVRFZMWFVQYUAR-IVZQSRNASA-N. The full InChI is InChI=1S/C23H28FN3/c1-5-17-11-10-16(13-25-17)22-21-19(18-8-6-7-9-20(18)26-21)12-15(2)27(22)14-23(3,4)24/h6-11,13,15,22,26H,5,12,14H2,1-4H3/t15-,22-/m1/s1.
What are the key properties of (1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 365.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(6-ethyl-3-pyridinyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167601842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).