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

C28H28N2O5S — CID 25190817

IUPACtert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(O)ccc21
InChIInChI=1S/C28H28N2O5S/c1-28(2,3)35-27(32)30-25-12-11-23(31)16-21(25)17-26(30)19-10-9-18-14-22(15-20(18)13-19)29-36(33,34)24-7-5-4-6-8-24/h4-13,16-17,22,29,31H,14-15H2,1-3H3
InChIKeyGPMOKHWGTGSTLL-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.24
Rot. Bonds4

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

tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate (PubChem CID 25190817) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate
PubChem CID25190817
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(O)ccc21
InChIInChI=1S/C28H28N2O5S/c1-28(2,3)35-27(32)30-25-12-11-23(31)16-21(25)17-26(30)19-10-9-18-14-22(15-20(18)13-19)29-36(33,34)24-7-5-4-6-8-24/h4-13,16-17,22,29,31H,14-15H2,1-3H3
InChIKeyGPMOKHWGTGSTLL-UHFFFAOYSA-N
XLogP5.24
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-6-hydroxy-1H-indole-1-carboxylate
CID 25190826
Indole derivative, 5h
CID 25190853
Indole derivative, 5m
CID 25190858
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-hydroxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302575
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-6-methoxy-1H-indole-1-carboxylate
CID 25190824
2-[(5-{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}-2,3-dihydro-1H-inden-2-yl)sulfamoyl]benzoic acid
CID 25190856
(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-5-hydroxy-2-methyl-1H-indol-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302576
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1H-indole-1-carboxylate
CID 25190815
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-4-(benzyloxy)-1H-indole-1-carboxylate
CID 25190816
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-5-(benzyloxy)-1H-indole-1-carboxylate
CID 25190818
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-5-methoxy-1H-indole-1-carboxylate
CID 25190821
tert-butyl 2-(2-benzenesulfonamido-2,3-dihydro-1H-inden-5-yl)-6-(benzyloxy)-1H-indole-1-carboxylate
CID 25190823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate (CID 25190817) is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2cc(O)ccc21.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate?
The InChIKey is GPMOKHWGTGSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-28(2,3)35-27(32)30-25-12-11-23(31)16-21(25)17-26(30)19-10-9-18-14-22(15-20(18)13-19)29-36(33,34)24-7-5-4-6-8-24/h4-13,16-17,22,29,31H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-5-hydroxyindole-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 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]-5-hydroxyindole-1-carboxylate is sourced from PubChem (CID 25190817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).