tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate

C23H24N2O4S — CID 11281702

IUPACtert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC#Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-11-13-19(14-12-17)30(27,28)24-15-7-8-18-16-25(22(26)29-23(2,3)4)21-10-6-5-9-20(18)21/h5-6,9-14,16,24H,15H2,1-4H3
InChIKeyNMVZHAWMKJDDQD-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate

tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate (PubChem CID 11281702) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
PubChem CID11281702
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Nametert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC#Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H24N2O4S/c1-17-11-13-19(14-12-17)30(27,28)24-15-7-8-18-16-25(22(26)29-23(2,3)4)21-10-6-5-9-20(18)21/h5-6,9-14,16,24H,15H2,1-4H3
InChIKeyNMVZHAWMKJDDQD-UHFFFAOYSA-N
XLogP4.06
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46914951
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875
CID 163971727
CID 163971727
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-[2-(1-benzyltriazol-4-yl)-1-(4-methylphenyl)sulfonylethyl]indole-1-carboxylate
CID 101490574
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
CID 162401916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate (CID 11281702) is tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate is Cc1ccc(S(=O)(=O)NCC#Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate?
The InChIKey is NMVZHAWMKJDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-17-11-13-19(14-12-17)30(27,28)24-15-7-8-18-16-25(22(26)29-23(2,3)4)21-10-6-5-9-20(18)21/h5-6,9-14,16,24H,15H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate?
tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]indole-1-carboxylate is sourced from PubChem (CID 11281702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).