(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H25FN2O — CID 145102463

IUPAC(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-4-11-26-15-9-10-17(19(23)13-15)22-21-18(12-14(2)25(22)3)16-7-5-6-8-20(16)24-21/h5-10,13-14,22,24H,4,11-12H2,1-3H3/t14-,22+/m1/s1
InChIKeySEHLWJQHTPBSPS-PEBXRYMYSA-N
MW352.45 g/mol
LogP5.06
Rot. Bonds4

About (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102463) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID145102463
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-4-11-26-15-9-10-17(19(23)13-15)22-21-18(12-14(2)25(22)3)16-7-5-6-8-20(16)24-21/h5-10,13-14,22,24H,4,11-12H2,1-3H3/t14-,22+/m1/s1
InChIKeySEHLWJQHTPBSPS-PEBXRYMYSA-N
XLogP5.06
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.45
LogP ≤ 55.06
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

(1R,3R)-1-(2,6-difluoro-4-propoxyphenyl)-2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 163785399
(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
CID 121425631
(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410521
3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 134199579
N-[2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]-3,3-difluoropropan-1-amine
CID 134199609
(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330712
(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
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
1-[(1R,3R)-1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropan-1-one
CID 157434167
(1R,3R)-2-(2,2-difluoropropyl)-1-[2,6-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330711
ethyl 2-[8-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]octoxy]acetate
CID 138693801
1-[4-[2-(3-ethylazetidin-1-yl)ethoxy]-2,6-difluorophenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 160571160

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102463) is (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2C)c(F)c1.
What is the InChIKey of (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SEHLWJQHTPBSPS-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-4-11-26-15-9-10-17(19(23)13-15)22-21-18(12-14(2)25(22)3)16-7-5-6-8-20(16)24-21/h5-10,13-14,22,24H,4,11-12H2,1-3H3/t14-,22+/m1/s1.
What are the key properties of (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 352.45 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(2-fluoro-4-propoxyphenyl)-2,3-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).