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

C26H26N4O3 — CID 127029889

IUPAC3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H26N4O3/c31-26(32)17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-33-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)(H,31,32)/t21-,23-/m1/s1
InChIKeySIMQECNDFGYXME-FYYLOGMGSA-N
MW442.52 g/mol
LogP4.61
Rot. Bonds4

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

3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 127029889) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid
PubChem CID127029889
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H26N4O3/c31-26(32)17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-33-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)(H,31,32)/t21-,23-/m1/s1
InChIKeySIMQECNDFGYXME-FYYLOGMGSA-N
XLogP4.61
TPSA103.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid 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 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid (CID 127029889) is 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1.
What is the InChIKey of 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is SIMQECNDFGYXME-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26(32)17-5-3-4-16(12-17)22-14-27-25(30-22)21-13-19-18-6-1-2-7-20(18)28-24(19)23(29-21)15-8-10-33-11-9-15/h1-7,12,14-15,21,23,28-29H,8-11,13H2,(H,27,30)(H,31,32)/t21-,23-/m1/s1.
What are the key properties of 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid?
3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 127029889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).