3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole

C23H20ClNO2S — CID 56954897

IUPAC3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
SMILESCc1ccc(S(=O)(=O)C(c2ccc(Cl)cc2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20ClNO2S/c1-15-7-13-19(14-8-15)28(26,27)23(17-9-11-18(24)12-10-17)22-16(2)25-21-6-4-3-5-20(21)22/h3-14,23,25H,1-2H3
InChIKeyLRJVECJNMXNAAJ-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.00
Rot. Bonds4

About 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole

3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole (PubChem CID 56954897) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
PubChem CID56954897
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC Name3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole
SMILESCc1ccc(S(=O)(=O)C(c2ccc(Cl)cc2)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H20ClNO2S/c1-15-7-13-19(14-8-15)28(26,27)23(17-9-11-18(24)12-10-17)22-16(2)25-21-6-4-3-5-20(21)22/h3-14,23,25H,1-2H3
InChIKeyLRJVECJNMXNAAJ-UHFFFAOYSA-N
XLogP6.00
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
CID 154721045
3-[(3-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-2-phenyl-1H-indole
CID 102307639
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-[2,2,2-trichloro-1-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 594210
2-methyl-3-[(R)-(4-methylphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-indole
CID 7165575
(2R,3R,4S)-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2,3,4,9-tetrahydropyrido[2,3-b]indol-2-ol
CID 166444043
2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
CID 53243435
2-[(S)-(4-methylphenyl)sulfonyl-phenylmethyl]phenol
CID 177473349

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole?
The IUPAC name of 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole (CID 56954897) is 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole?
The canonical SMILES for 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole is Cc1ccc(S(=O)(=O)C(c2ccc(Cl)cc2)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole?
The InChIKey is LRJVECJNMXNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c1-15-7-13-19(14-8-15)28(26,27)23(17-9-11-18(24)12-10-17)22-16(2)25-21-6-4-3-5-20(21)22/h3-14,23,25H,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole?
3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole has a molecular weight of 409.94 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-2-methyl-1H-indole is sourced from PubChem (CID 56954897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).