tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate

C29H30N2O5S — CID 25190824

IUPACtert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26(17-21-12-13-24(35-4)18-27(21)31)20-11-10-19-15-23(16-22(19)14-20)30-37(33,34)25-8-6-5-7-9-25/h5-14,17-18,23,30H,15-16H2,1-4H3
InChIKeyBGFSCEOUOQETMV-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate

tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate (PubChem CID 25190824) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate
PubChem CID25190824
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Nametert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26(17-21-12-13-24(35-4)18-27(21)31)20-11-10-19-15-23(16-22(19)14-20)30-37(33,34)25-8-6-5-7-9-25/h5-14,17-18,23,30H,15-16H2,1-4H3
InChIKeyBGFSCEOUOQETMV-UHFFFAOYSA-N
XLogP5.55
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.55
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]-6-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate (CID 25190824) is tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate is COc1ccc2cc(-c3ccc4c(c3)CC(NS(=O)(=O)c3ccccc3)C4)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate?
The InChIKey is BGFSCEOUOQETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-29(2,3)36-28(32)31-26(17-21-12-13-24(35-4)18-27(21)31)20-11-10-19-15-23(16-22(19)14-20)30-37(33,34)25-8-6-5-7-9-25/h5-14,17-18,23,30H,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate?
tert-butyl 2-[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-6-methoxyindole-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.55, 5 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]-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 25190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).