2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole

C29H30N2O2S — CID 118886856

IUPAC2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(CC(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H30N2O2S/c1-20(2)17-26-25-10-6-8-12-28(25)31(34(32,33)23-15-13-21(3)14-16-23)29(26)18-22-19-30(4)27-11-7-5-9-24(22)27/h5-16,19-20H,17-18H2,1-4H3
InChIKeyKMHGOAZSNWAVPB-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.47
Rot. Bonds6

About 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole

2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole (PubChem CID 118886856) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
PubChem CID118886856
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(CC(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H30N2O2S/c1-20(2)17-26-25-10-6-8-12-28(25)31(34(32,33)23-15-13-21(3)14-16-23)29(26)18-22-19-30(4)27-11-7-5-9-24(22)27/h5-16,19-20H,17-18H2,1-4H3
InChIKeyKMHGOAZSNWAVPB-UHFFFAOYSA-N
XLogP6.47
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.47
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-propan-2-ylindole
CID 118885461
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102101105
3-[2-butyl-1-(4-methylphenyl)sulfonylindol-3-yl]propanal
CID 101417591
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
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
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
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole?
The IUPAC name of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole (CID 118886856) is 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole?
The canonical SMILES for 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole is Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(CC(C)C)c3ccccc32)cc1.
What is the InChIKey of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole?
The InChIKey is KMHGOAZSNWAVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-20(2)17-26-25-10-6-8-12-28(25)31(34(32,33)23-15-13-21(3)14-16-23)29(26)18-22-19-30(4)27-11-7-5-9-24(22)27/h5-16,19-20H,17-18H2,1-4H3.
What are the key properties of 2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole?
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole has a molecular weight of 470.64 g/mol, XLogP of 6.47, 6 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-(2-methylpropyl)indole is sourced from PubChem (CID 118886856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).