3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole

C22H19NO3S — CID 134850362

IUPAC3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
SMILESCOc1cccc(C(c2c[nH]c3ccccc23)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H19NO3S/c1-26-17-9-7-8-16(14-17)22(27(24,25)18-10-3-2-4-11-18)20-15-23-21-13-6-5-12-19(20)21/h2-15,22-23H,1H3
InChIKeyGPRRFLSHWZCCAL-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.74
Rot. Bonds5

About 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole

3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole (PubChem CID 134850362) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole.

Molecular Properties

Compound Name3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
PubChem CID134850362
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole
SMILESCOc1cccc(C(c2c[nH]c3ccccc23)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C22H19NO3S/c1-26-17-9-7-8-16(14-17)22(27(24,25)18-10-3-2-4-11-18)20-15-23-21-13-6-5-12-19(20)21/h2-15,22-23H,1H3
InChIKeyGPRRFLSHWZCCAL-UHFFFAOYSA-N
XLogP4.74
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
3-[(3-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-2-phenyl-1H-indole
CID 102307639
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
N-[(R)-(5-methoxy-1H-indol-3-yl)-phenylmethyl]benzenesulfonamide
CID 141133880
2-[benzenesulfonyl(phenyl)methyl]-5-methoxyphenol
CID 132917189
3-[(2,4-dimethoxyphenyl)-phenylmethyl]-1H-indole
CID 72701742
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methoxyphenyl)thiourea
CID 3647225
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42802261

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole?
The IUPAC name of 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole (CID 134850362) is 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole.
What is the SMILES notation for 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole?
The canonical SMILES for 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole is COc1cccc(C(c2c[nH]c3ccccc23)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole?
The InChIKey is GPRRFLSHWZCCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-26-17-9-7-8-16(14-17)22(27(24,25)18-10-3-2-4-11-18)20-15-23-21-13-6-5-12-19(20)21/h2-15,22-23H,1H3.
What are the key properties of 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole?
3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole has a molecular weight of 377.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl-(3-methoxyphenyl)methyl]-1H-indole is sourced from PubChem (CID 134850362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).