2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole

C28H28N2O2S — CID 118885461

IUPAC2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O2S/c1-19(2)28-24-10-6-8-12-26(24)30(33(31,32)22-15-13-20(3)14-16-22)27(28)17-21-18-29(4)25-11-7-5-9-23(21)25/h5-16,18-19H,17H2,1-4H3
InChIKeyXHJJQKJCZOCMFJ-UHFFFAOYSA-N
MW456.61 g/mol
LogP6.39
Rot. Bonds5

About 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole

2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole (PubChem CID 118885461) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
PubChem CID118885461
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O2S/c1-19(2)28-24-10-6-8-12-26(24)30(33(31,32)22-15-13-20(3)14-16-22)27(28)17-21-18-29(4)25-11-7-5-9-23(21)25/h5-16,18-19H,17H2,1-4H3
InChIKeyXHJJQKJCZOCMFJ-UHFFFAOYSA-N
XLogP6.39
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
CID 118886856
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 118885458
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46914951
4-(bromomethyl)-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 135323831
3-[(2-ethylphenyl)methyl]-1-methylindole
CID 162400454
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
CID 25242839

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole?
The IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole (CID 118885461) is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole?
The canonical SMILES for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole is Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C(C)C)c3ccccc32)cc1.
What is the InChIKey of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole?
The InChIKey is XHJJQKJCZOCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-19(2)28-24-10-6-8-12-26(24)30(33(31,32)22-15-13-20(3)14-16-22)27(28)17-21-18-29(4)25-11-7-5-9-23(21)25/h5-16,18-19H,17H2,1-4H3.
What are the key properties of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole?
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole has a molecular weight of 456.61 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole is sourced from PubChem (CID 118885461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).