1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol

C32H39N3O3S — CID 46256658

IUPAC1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(O)CNc4cc(C)cc(C)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C32H39N3O3S/c1-22-9-11-29(12-10-22)39(37,38)34-15-13-26(14-16-34)32-25(4)35(31-8-6-5-7-30(31)32)21-28(36)20-33-27-18-23(2)17-24(3)19-27/h5-12,17-19,26,28,33,36H,13-16,20-21H2,1-4H3
InChIKeyLLLYQMLWAPQZKZ-UHFFFAOYSA-N
MW545.75 g/mol
LogP5.92
Rot. Bonds8

About 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol

1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol (PubChem CID 46256658) has the molecular formula C32H39N3O3S and a molecular weight of 545.75 g/mol. Its IUPAC name is 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol
PubChem CID46256658
Molecular FormulaC32H39N3O3S
Molecular Weight545.75 g/mol
Exact Mass545.27
IUPAC Name1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(O)CNc4cc(C)cc(C)c4)c4ccccc34)CC2)cc1
InChIInChI=1S/C32H39N3O3S/c1-22-9-11-29(12-10-22)39(37,38)34-15-13-26(14-16-34)32-25(4)35(31-8-6-5-7-30(31)32)21-28(36)20-33-27-18-23(2)17-24(3)19-27/h5-12,17-19,26,28,33,36H,13-16,20-21H2,1-4H3
InChIKeyLLLYQMLWAPQZKZ-UHFFFAOYSA-N
XLogP5.92
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-carbazol-9-yl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 3601395
2-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 46256673
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932639
3-[1-(benzenesulfonyl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-2-methylindole
CID 20932744
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]indole
CID 20932684
3-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
CID 20932696
1-[(4-chlorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932620
1-[(3-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 20932705
1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-ol;oxalic acid
CID 2897460
(2S)-1-carbazol-9-yl-3-(2,4,6-trimethylanilino)propan-2-ol
CID 7721479
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2,4,5-trimethylphenyl)sulfonylpiperidin-4-yl]indole
CID 46323086
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol?
The IUPAC name of 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol (CID 46256658) is 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)N2CCC(c3c(C)n(CC(O)CNc4cc(C)cc(C)c4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol?
The InChIKey is LLLYQMLWAPQZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3S/c1-22-9-11-29(12-10-22)39(37,38)34-15-13-26(14-16-34)32-25(4)35(31-8-6-5-7-30(31)32)21-28(36)20-33-27-18-23(2)17-24(3)19-27/h5-12,17-19,26,28,33,36H,13-16,20-21H2,1-4H3.
What are the key properties of 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol?
1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol has a molecular weight of 545.75 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylanilino)-3-[2-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]propan-2-ol is sourced from PubChem (CID 46256658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).