tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C26H26N2O4S2 — CID 25190863

IUPACtert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)cc2ccccc21
InChIInChI=1S/C26H26N2O4S2/c1-26(2,3)32-25(29)28-22-8-5-4-7-18(22)16-23(28)19-11-10-17-14-21(15-20(17)13-19)27-34(30,31)24-9-6-12-33-24/h4-13,16,21,27H,14-15H2,1-3H3
InChIKeyAGKUZMNQBHXLGU-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190863) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190863
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Nametert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)cc2ccccc21
InChIInChI=1S/C26H26N2O4S2/c1-26(2,3)32-25(29)28-22-8-5-4-7-18(22)16-23(28)19-11-10-17-14-21(15-20(17)13-19)27-34(30,31)24-9-6-12-33-24/h4-13,16,21,27H,14-15H2,1-3H3
InChIKeyAGKUZMNQBHXLGU-UHFFFAOYSA-N
XLogP5.60
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.60
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-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190863) is tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2cccs2)C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is AGKUZMNQBHXLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-26(2,3)32-25(29)28-22-8-5-4-7-18(22)16-23(28)19-11-10-17-14-21(15-20(17)13-19)27-34(30,31)24-9-6-12-33-24/h4-13,16,21,27H,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).