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

C25H26N4O2S — CID 70684549

IUPAC4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C25H26N4O2S/c30-32(31)12-10-17(11-13-32)23-24-19(18-8-4-5-9-20(18)27-24)14-21(28-23)25-26-15-22(29-25)16-6-2-1-3-7-16/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1
InChIKeyUAWQTTVKSRHYOM-FKHAVUOCSA-N
MW446.58 g/mol
LogP4.31
Rot. Bonds3

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

4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide (PubChem CID 70684549) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide
PubChem CID70684549
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C25H26N4O2S/c30-32(31)12-10-17(11-13-32)23-24-19(18-8-4-5-9-20(18)27-24)14-21(28-23)25-26-15-22(29-25)16-6-2-1-3-7-16/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1
InChIKeyUAWQTTVKSRHYOM-FKHAVUOCSA-N
XLogP4.31
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide (CID 70684549) is 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide is O=S1(=O)CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1.
What is the InChIKey of 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide?
The InChIKey is UAWQTTVKSRHYOM-FKHAVUOCSA-N. The full InChI is InChI=1S/C25H26N4O2S/c30-32(31)12-10-17(11-13-32)23-24-19(18-8-4-5-9-20(18)27-24)14-21(28-23)25-26-15-22(29-25)16-6-2-1-3-7-16/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23?/m1/s1.
What are the key properties of 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide?
4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide has a molecular weight of 446.58 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 70684549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).