tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

C28H27FN2O4S — CID 25190847

IUPACtert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21
InChIInChI=1S/C28H27FN2O4S/c1-28(2,3)35-27(32)31-25-7-5-4-6-19(25)17-26(31)20-9-8-18-15-23(16-21(18)14-20)30-36(33,34)24-12-10-22(29)11-13-24/h4-14,17,23,30H,15-16H2,1-3H3
InChIKeyXXFZWQNDUDEIOH-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate

tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (PubChem CID 25190847) has the molecular formula C28H27FN2O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
PubChem CID25190847
Molecular FormulaC28H27FN2O4S
Molecular Weight506.60 g/mol
Exact Mass506.17
IUPAC Nametert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21
InChIInChI=1S/C28H27FN2O4S/c1-28(2,3)35-27(32)31-25-7-5-4-6-19(25)17-26(31)20-9-8-18-15-23(16-21(18)14-20)30-36(33,34)24-12-10-22(29)11-13-24/h4-14,17,23,30H,15-16H2,1-3H3
InChIKeyXXFZWQNDUDEIOH-UHFFFAOYSA-N
XLogP5.68
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate (CID 25190847) is tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccc(F)cc2)C3)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
The InChIKey is XXFZWQNDUDEIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S/c1-28(2,3)35-27(32)31-25-7-5-4-6-19(25)17-26(31)20-9-8-18-15-23(16-21(18)14-20)30-36(33,34)24-12-10-22(29)11-13-24/h4-14,17,23,30H,15-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate?
tert-butyl 2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 5.68, 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-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]indole-1-carboxylate is sourced from PubChem (CID 25190847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).