tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C29H27F3N2O4S — CID 25190859

IUPACtert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C(F)(F)F)C3)cc2ccccc21
InChIInChI=1S/C29H27F3N2O4S/c1-28(2,3)38-27(35)34-24-10-6-4-8-19(24)17-25(34)20-13-12-18-15-22(16-21(18)14-20)33-39(36,37)26-11-7-5-9-23(26)29(30,31)32/h4-14,17,22,33H,15-16H2,1-3H3
InChIKeyMZOJZGMOVWKVAE-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190859) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190859
Molecular FormulaC29H27F3N2O4S
Molecular Weight556.61 g/mol
Exact Mass556.16
IUPAC Nametert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C(F)(F)F)C3)cc2ccccc21
InChIInChI=1S/C29H27F3N2O4S/c1-28(2,3)38-27(35)34-24-10-6-4-8-19(24)17-25(34)20-13-12-18-15-22(16-21(18)14-20)33-39(36,37)26-11-7-5-9-23(26)29(30,31)32/h4-14,17,22,33H,15-16H2,1-3H3
InChIKeyMZOJZGMOVWKVAE-UHFFFAOYSA-N
XLogP6.56
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190859) is tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2C(F)(F)F)C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is MZOJZGMOVWKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-28(2,3)38-27(35)34-24-10-6-4-8-19(24)17-25(34)20-13-12-18-15-22(16-21(18)14-20)33-39(36,37)26-11-7-5-9-23(26)29(30,31)32/h4-14,17,22,33H,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 556.61 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).