1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole

C28H27ClN2O2S — CID 118885474

IUPAC1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole
SMILESCc1c(Cc2c[nH]c3c(Cl)cccc23)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C28H27ClN2O2S/c1-18-22-8-5-6-11-25(22)31(34(32,33)21-14-12-20(13-15-21)28(2,3)4)26(18)16-19-17-30-27-23(19)9-7-10-24(27)29/h5-15,17,30H,16H2,1-4H3
InChIKeyFKXLNSCUQHWUNM-UHFFFAOYSA-N
MW491.06 g/mol
LogP7.21
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole

1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole (PubChem CID 118885474) has the molecular formula C28H27ClN2O2S and a molecular weight of 491.06 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole
PubChem CID118885474
Molecular FormulaC28H27ClN2O2S
Molecular Weight491.06 g/mol
Exact Mass490.15
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole
SMILESCc1c(Cc2c[nH]c3c(Cl)cccc23)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C28H27ClN2O2S/c1-18-22-8-5-6-11-25(22)31(34(32,33)21-14-12-20(13-15-21)28(2,3)4)26(18)16-19-17-30-27-23(19)9-7-10-24(27)29/h5-15,17,30H,16H2,1-4H3
InChIKeyFKXLNSCUQHWUNM-UHFFFAOYSA-N
XLogP7.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.06
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 118885458
1-[(4-tert-butylphenyl)methyl]-3,4-bis(7-chloro-1H-indol-3-yl)pyrrole-2,5-dione
CID 101149581
trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium
CID 5238462
2-(7-chloro-1H-indol-3-yl)acetonitrile
CID 10559597
N,N-dibenzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]ethanamine
CID 177394867
2-(7-chloro-1H-indol-3-yl)acetamide
CID 10703607
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
CID 118885461
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
CID 118886856
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
1-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole (CID 118885474) is 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole is Cc1c(Cc2c[nH]c3c(Cl)cccc23)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole?
The InChIKey is FKXLNSCUQHWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2S/c1-18-22-8-5-6-11-25(22)31(34(32,33)21-14-12-20(13-15-21)28(2,3)4)26(18)16-19-17-30-27-23(19)9-7-10-24(27)29/h5-15,17,30H,16H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole?
1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole has a molecular weight of 491.06 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2-[(7-chloro-1H-indol-3-yl)methyl]-3-methylindole is sourced from PubChem (CID 118885474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).