tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate

C35H34N2O5S — CID 25190816

IUPACtert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C35H34N2O5S/c1-35(2,3)42-34(38)37-31-15-10-16-33(41-23-24-11-6-4-7-12-24)30(31)22-32(37)26-18-17-25-20-28(21-27(25)19-26)36-43(39,40)29-13-8-5-9-14-29/h4-19,22,28,36H,20-21,23H2,1-3H3
InChIKeyWIYXNJLKNMNODU-UHFFFAOYSA-N
MW594.73 g/mol
LogP7.12
Rot. Bonds7

About tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate

tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate (PubChem CID 25190816) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate
PubChem CID25190816
Molecular FormulaC35H34N2O5S
Molecular Weight594.73 g/mol
Exact Mass594.22
IUPAC Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C35H34N2O5S/c1-35(2,3)42-34(38)37-31-15-10-16-33(41-23-24-11-6-4-7-12-24)30(31)22-32(37)26-18-17-25-20-28(21-27(25)19-26)36-43(39,40)29-13-8-5-9-14-29/h4-19,22,28,36H,20-21,23H2,1-3H3
InChIKeyWIYXNJLKNMNODU-UHFFFAOYSA-N
XLogP7.12
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate (CID 25190816) is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2c(OCc3ccccc3)cccc21.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate?
The InChIKey is WIYXNJLKNMNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5S/c1-35(2,3)42-34(38)37-31-15-10-16-33(41-23-24-11-6-4-7-12-24)30(31)22-32(37)26-18-17-25-20-28(21-27(25)19-26)36-43(39,40)29-13-8-5-9-14-29/h4-19,22,28,36H,20-21,23H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate has a molecular weight of 594.73 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-4-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 25190816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).