benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate

C35H28N2O5S — CID 86703272

IUPACbenzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate
SMILESCOc1ccc2c(Cc3cccc(C(=O)OCc4ccccc4)n3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C35H28N2O5S/c1-41-28-20-21-30-31(22-27-16-11-19-32(36-27)35(38)42-24-25-12-5-2-6-13-25)34(26-14-7-3-8-15-26)37(33(30)23-28)43(39,40)29-17-9-4-10-18-29/h2-21,23H,22,24H2,1H3
InChIKeyCYBWBETXJBMNHL-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.90
Rot. Bonds9

About benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate

benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 86703272) has the molecular formula C35H28N2O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate
PubChem CID86703272
Molecular FormulaC35H28N2O5S
Molecular Weight588.69 g/mol
Exact Mass588.17
IUPAC Namebenzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate
SMILESCOc1ccc2c(Cc3cccc(C(=O)OCc4ccccc4)n3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C35H28N2O5S/c1-41-28-20-21-30-31(22-27-16-11-19-32(36-27)35(38)42-24-25-12-5-2-6-13-25)34(26-14-7-3-8-15-26)37(33(30)23-28)43(39,40)29-17-9-4-10-18-29/h2-21,23H,22,24H2,1H3
InChIKeyCYBWBETXJBMNHL-UHFFFAOYSA-N
XLogP6.90
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(6-methoxy-1-methyl-2-phenylindol-3-yl)methyl]pyridine-2-carboxamide
CID 140650895
6-[(6-methoxy-1-methyl-2-phenylindol-3-yl)methyl]-N-methylsulfonylpyridine-2-carboxamide
CID 90359483
6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
CID 50903301
6-[(1,6-dimethyl-2-phenylindol-3-yl)methyl]pyridine-2-carboxylic acid
CID 69096857
benzyl 2-(3-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 46201740
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
CID 165341185
methyl 6-[[6-(2-methylsulfonylethyl)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylate
CID 86704895
[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]-(3-methoxyphenyl)methanone
CID 10929155
benzyl 2-(3-methoxyphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 44556824
benzyl 1-(benzenesulfonyl)indazole-3-carboxylate
CID 156531847
methyl 6-[(2-cyclopropyl-6-methoxy-1H-indol-3-yl)methyl]pyridine-2-carboxylate
CID 69097116

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate (CID 86703272) is benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate is COc1ccc2c(Cc3cccc(C(=O)OCc4ccccc4)n3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is CYBWBETXJBMNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O5S/c1-41-28-20-21-30-31(22-27-16-11-19-32(36-27)35(38)42-24-25-12-5-2-6-13-25)34(26-14-7-3-8-15-26)37(33(30)23-28)43(39,40)29-17-9-4-10-18-29/h2-21,23H,22,24H2,1H3.
What are the key properties of benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate?
benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[1-(benzenesulfonyl)-6-methoxy-2-phenylindol-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 86703272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).