(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C23H24N4OS — CID 127032659

IUPAC(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2ccsc2)[nH]1)C3
InChIInChI=1S/C23H24N4OS/c1-2-4-18-16(3-1)17-11-19(23-24-12-20(27-23)15-7-10-29-13-15)26-21(22(17)25-18)14-5-8-28-9-6-14/h1-4,7,10,12-14,19,21,25-26H,5-6,8-9,11H2,(H,24,27)/t19-,21-/m1/s1
InChIKeyGJXBTFZLJZMFBR-TZIWHRDSSA-N
MW404.54 g/mol
LogP4.97
Rot. Bonds3

About (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127032659) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127032659
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2ccsc2)[nH]1)C3
InChIInChI=1S/C23H24N4OS/c1-2-4-18-16(3-1)17-11-19(23-24-12-20(27-23)15-7-10-29-13-15)26-21(22(17)25-18)14-5-8-28-9-6-14/h1-4,7,10,12-14,19,21,25-26H,5-6,8-9,11H2,(H,24,27)/t19-,21-/m1/s1
InChIKeyGJXBTFZLJZMFBR-TZIWHRDSSA-N
XLogP4.97
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127032659) is (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2ccsc2)[nH]1)C3.
What is the InChIKey of (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is GJXBTFZLJZMFBR-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-2-4-18-16(3-1)17-11-19(23-24-12-20(27-23)15-7-10-29-13-15)26-21(22(17)25-18)14-5-8-28-9-6-14/h1-4,7,10,12-14,19,21,25-26H,5-6,8-9,11H2,(H,24,27)/t19-,21-/m1/s1.
What are the key properties of (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 404.54 g/mol, XLogP of 4.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(oxan-4-yl)-3-(5-thiophen-3-yl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127032659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).