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

C26H28N4 — CID 11069321

IUPAC(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)[nH]2)cc1
InChIInChI=1S/C26H28N4/c1-3-9-17(10-4-1)23-16-27-26(30-23)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,22,24,28-29H,2,5-6,11-12,15H2,(H,27,30)/t22-,24?/m1/s1
InChIKeyCMKNFFUUKQPJOF-LETIRJCYSA-N
MW396.54 g/mol
LogP6.07
Rot. Bonds3

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

(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 11069321) has the molecular formula C26H28N4 and a molecular weight of 396.54 g/mol. Its IUPAC name is (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID11069321
Molecular FormulaC26H28N4
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)[nH]2)cc1
InChIInChI=1S/C26H28N4/c1-3-9-17(10-4-1)23-16-27-26(30-23)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,22,24,28-29H,2,5-6,11-12,15H2,(H,27,30)/t22-,24?/m1/s1
InChIKeyCMKNFFUUKQPJOF-LETIRJCYSA-N
XLogP6.07
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 11069321) is (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)[nH]2)cc1.
What is the InChIKey of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is CMKNFFUUKQPJOF-LETIRJCYSA-N. The full InChI is InChI=1S/C26H28N4/c1-3-9-17(10-4-1)23-16-27-26(30-23)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,22,24,28-29H,2,5-6,11-12,15H2,(H,27,30)/t22-,24?/m1/s1.
What are the key properties of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 396.54 g/mol, XLogP of 6.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 11069321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).