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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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).