(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C22H22N4O2S — CID 163196781

IUPAC(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2Cc2cnc[nH]2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-6-8-17(9-7-15)29(27,28)26-11-10-19-18-4-2-3-5-20(18)25-22(19)21(26)12-16-13-23-14-24-16/h2-9,13-14,21,25H,10-12H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyGRQDRVUGJCUAHR-NRFANRHFSA-N
MW406.51 g/mol
LogP3.73
Rot. Bonds4

About (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 163196781) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID163196781
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2Cc2cnc[nH]2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-6-8-17(9-7-15)29(27,28)26-11-10-19-18-4-2-3-5-20(18)25-22(19)21(26)12-16-13-23-14-24-16/h2-9,13-14,21,25H,10-12H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyGRQDRVUGJCUAHR-NRFANRHFSA-N
XLogP3.73
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 163196781) is (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2Cc2cnc[nH]2)cc1.
What is the InChIKey of (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GRQDRVUGJCUAHR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-6-8-17(9-7-15)29(27,28)26-11-10-19-18-4-2-3-5-20(18)25-22(19)21(26)12-16-13-23-14-24-16/h2-9,13-14,21,25H,10-12H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 406.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-imidazol-5-ylmethyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 163196781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).