benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate

C31H27N3O5S — CID 19780418

IUPACbenzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc2c(ccn2Cc2cccc(NC(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C31H27N3O5S/c1-22-8-5-6-13-29(22)40(37,38)33-30(35)26-14-15-28-25(19-26)16-17-34(28)20-24-11-7-12-27(18-24)32-31(36)39-21-23-9-3-2-4-10-23/h2-19H,20-21H2,1H3,(H,32,36)(H,33,35)
InChIKeyLYCYRUMEGCRWBR-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.87
Rot. Bonds8

About benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate

benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate (PubChem CID 19780418) has the molecular formula C31H27N3O5S and a molecular weight of 553.64 g/mol. Its IUPAC name is benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
PubChem CID19780418
Molecular FormulaC31H27N3O5S
Molecular Weight553.64 g/mol
Exact Mass553.17
IUPAC Namebenzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1ccc2c(ccn2Cc2cccc(NC(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C31H27N3O5S/c1-22-8-5-6-13-29(22)40(37,38)33-30(35)26-14-15-28-25(19-26)16-17-34(28)20-24-11-7-12-27(18-24)32-31(36)39-21-23-9-3-2-4-10-23/h2-19H,20-21H2,1H3,(H,32,36)(H,33,35)
InChIKeyLYCYRUMEGCRWBR-UHFFFAOYSA-N
XLogP5.87
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate (CID 19780418) is benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate is Cc1ccccc1S(=O)(=O)NC(=O)c1ccc2c(ccn2Cc2cccc(NC(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
The InChIKey is LYCYRUMEGCRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5S/c1-22-8-5-6-13-29(22)40(37,38)33-30(35)26-14-15-28-25(19-26)16-17-34(28)20-24-11-7-12-27(18-24)32-31(36)39-21-23-9-3-2-4-10-23/h2-19H,20-21H2,1H3,(H,32,36)(H,33,35).
What are the key properties of benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate?
benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate has a molecular weight of 553.64 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[5-[(2-methylphenyl)sulfonylcarbamoyl]indol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 19780418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).