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

C26H29N5O2S — CID 70684550

IUPAC(3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCS(=O)(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C26H29N5O2S/c1-34(32,33)31-13-11-18(12-14-31)24-25-20(19-9-5-6-10-21(19)28-25)15-22(29-24)26-27-16-23(30-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,28-29H,11-15H2,1H3,(H,27,30)/t22-,24?/m1/s1
InChIKeyQCHZQEKTYADHMQ-LETIRJCYSA-N
MW475.62 g/mol
LogP4.16
Rot. Bonds4

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

(3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 70684550) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID70684550
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name(3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCS(=O)(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIInChI=1S/C26H29N5O2S/c1-34(32,33)31-13-11-18(12-14-31)24-25-20(19-9-5-6-10-21(19)28-25)15-22(29-24)26-27-16-23(30-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,28-29H,11-15H2,1H3,(H,27,30)/t22-,24?/m1/s1
InChIKeyQCHZQEKTYADHMQ-LETIRJCYSA-N
XLogP4.16
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 70684550) is (3R)-1-(1-methylsulfonylpiperidin-4-yl)-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-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CS(=O)(=O)N1CCC(C2N[C@@H](c3ncc(-c4ccccc4)[nH]3)Cc3c2[nH]c2ccccc32)CC1.
What is the InChIKey of (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QCHZQEKTYADHMQ-LETIRJCYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-34(32,33)31-13-11-18(12-14-31)24-25-20(19-9-5-6-10-21(19)28-25)15-22(29-24)26-27-16-23(30-26)17-7-3-2-4-8-17/h2-10,16,18,22,24,28-29H,11-15H2,1H3,(H,27,30)/t22-,24?/m1/s1.
What are the key properties of (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 475.62 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylsulfonylpiperidin-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 70684550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).