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

C25H26N4S — CID 70688791

IUPAC(3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4S/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1
InChIKeyLRRPBUZCJGWMNN-FKHAVUOCSA-N
MW414.58 g/mol
LogP5.63
Rot. Bonds3

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

(3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 70688791) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID70688791
Molecular FormulaC25H26N4S
Molecular Weight414.58 g/mol
Exact Mass414.19
IUPAC Name(3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4S/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1
InChIKeyLRRPBUZCJGWMNN-FKHAVUOCSA-N
XLogP5.63
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
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 (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 70688791) is (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)[nH]2)cc1.
What is the InChIKey of (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LRRPBUZCJGWMNN-FKHAVUOCSA-N. The full InChI is InChI=1S/C25H26N4S/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1.
What are the key properties of (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 414.58 g/mol, XLogP of 5.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-phenyl-1H-imidazol-2-yl)-1-(thian-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 70688791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).