tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate

C18H28N2O4S — CID 113354040

IUPACtert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
SMILESCCS(=O)(=O)CC(C)Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-6-25(22,23)12-13(2)19-15-7-8-16-14(11-15)9-10-20(16)17(21)24-18(3,4)5/h7-8,11,13,19H,6,9-10,12H2,1-5H3
InChIKeyHCHRQJVXDAQKMY-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate

tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate (PubChem CID 113354040) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
PubChem CID113354040
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate
SMILESCCS(=O)(=O)CC(C)Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-6-25(22,23)12-13(2)19-15-7-8-16-14(11-15)9-10-20(16)17(21)24-18(3,4)5/h7-8,11,13,19H,6,9-10,12H2,1-5H3
InChIKeyHCHRQJVXDAQKMY-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2,3-dihydroindole-1-carboxylate
CID 113354038
tert-butyl 5-(hex-5-en-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 104583957
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 5-(3-methoxybutan-2-ylamino)-2,3-dihydroindole-1-carboxylate
CID 103932189
tert-butyl 5-(pentylamino)-2,3-dihydroindole-1-carboxylate
CID 107242303
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 5-[(3-methylcyclopentyl)amino]-2,3-dihydroindole-1-carboxylate
CID 107242335
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate (CID 113354040) is tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate is CCS(=O)(=O)CC(C)Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate?
The InChIKey is HCHRQJVXDAQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-6-25(22,23)12-13(2)19-15-7-8-16-14(11-15)9-10-20(16)17(21)24-18(3,4)5/h7-8,11,13,19H,6,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-ethylsulfonylpropan-2-ylamino)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 113354040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).