(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C24H30N4O2S — CID 139431916

IUPAC(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3N[C@@H](C)Cc4c3[nH]c3ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-3-31(29,30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)23-24-21(16-17(2)25-23)20-6-4-5-7-22(20)26-24/h4-11,17,23,25-26H,3,12-16H2,1-2H3/t17-,23?/m0/s1
InChIKeyQUDCJIMDXGQLLN-NVHKAFQKSA-N
MW438.60 g/mol
LogP3.26
Rot. Bonds4

About (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 139431916) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID139431916
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCS(=O)(=O)N1CCN(c2ccc(C3N[C@@H](C)Cc4c3[nH]c3ccccc43)cc2)CC1
InChIInChI=1S/C24H30N4O2S/c1-3-31(29,30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)23-24-21(16-17(2)25-23)20-6-4-5-7-22(20)26-24/h4-11,17,23,25-26H,3,12-16H2,1-2H3/t17-,23?/m0/s1
InChIKeyQUDCJIMDXGQLLN-NVHKAFQKSA-N
XLogP3.26
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzoate
CID 177311349
4-[4-[(1S,3S)-6-methoxy-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]morpholine
CID 139446491
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
(3S)-3-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 139431861
4-[(1R,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-pyridin-2-ylbenzamide
CID 139446855
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
1-ethylsulfonyl-4-(4-piperidin-1-ylphenyl)piperazine
CID 113079021
(1S,3R)-1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 94860425
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555363
3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 177284249

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 139431916) is (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCS(=O)(=O)N1CCN(c2ccc(C3N[C@@H](C)Cc4c3[nH]c3ccccc43)cc2)CC1.
What is the InChIKey of (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QUDCJIMDXGQLLN-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-31(29,30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)23-24-21(16-17(2)25-23)20-6-4-5-7-22(20)26-24/h4-11,17,23,25-26H,3,12-16H2,1-2H3/t17-,23?/m0/s1.
What are the key properties of (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 438.60 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 139431916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).