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

C26H27N3O — CID 122179449

IUPAC(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)O3)[nH]2)cc1
InChIInChI=1S/C26H27N3O/c1-3-9-17(10-4-1)22-16-27-26(29-22)23-15-20-19-13-7-8-14-21(19)28-24(20)25(30-23)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,23,25,28H,2,5-6,11-12,15H2,(H,27,29)/t23-,25?/m1/s1
InChIKeyPBHBFGOSBVFTKA-XQZUBTRRSA-N
MW397.52 g/mol
LogP6.49
Rot. Bonds3

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

(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 122179449) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID122179449
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)O3)[nH]2)cc1
InChIInChI=1S/C26H27N3O/c1-3-9-17(10-4-1)22-16-27-26(29-22)23-15-20-19-13-7-8-14-21(19)28-24(20)25(30-23)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,23,25,28H,2,5-6,11-12,15H2,(H,27,29)/t23-,25?/m1/s1
InChIKeyPBHBFGOSBVFTKA-XQZUBTRRSA-N
XLogP6.49
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 122179449) is (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole is c1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)O3)[nH]2)cc1.
What is the InChIKey of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is PBHBFGOSBVFTKA-XQZUBTRRSA-N. The full InChI is InChI=1S/C26H27N3O/c1-3-9-17(10-4-1)22-16-27-26(29-22)23-15-20-19-13-7-8-14-21(19)28-24(20)25(30-23)18-11-5-2-6-12-18/h1,3-4,7-10,13-14,16,18,23,25,28H,2,5-6,11-12,15H2,(H,27,29)/t23-,25?/m1/s1.
What are the key properties of (3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
(3R)-1-cyclohexyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 397.52 g/mol, XLogP of 6.49, 3 rotatable bonds, 2 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)-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 122179449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).