tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate

C19H22N2O3S — CID 156725945

IUPACtert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate
SMILESCC(=O)N1CCc2cc(Sn3ccc(C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C19H22N2O3S/c1-13(22)21-10-8-14-11-16(5-6-17(14)21)25-20-9-7-15(12-20)18(23)24-19(2,3)4/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyMLRWNBGELSGHQC-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate

tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate (PubChem CID 156725945) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate
PubChem CID156725945
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nametert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate
SMILESCC(=O)N1CCc2cc(Sn3ccc(C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C19H22N2O3S/c1-13(22)21-10-8-14-11-16(5-6-17(14)21)25-20-9-7-15(12-20)18(23)24-19(2,3)4/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyMLRWNBGELSGHQC-UHFFFAOYSA-N
XLogP3.91
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-amino-2-methylpropyl)sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 117032624
1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
CID 117033962
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117032122
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
CID 52819846
1-[5-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 156725796
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methyl-2-(methylamino)propanamide
CID 62836406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate (CID 156725945) is tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate is CC(=O)N1CCc2cc(Sn3ccc(C(=O)OC(C)(C)C)c3)ccc21.
What is the InChIKey of tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate?
The InChIKey is MLRWNBGELSGHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13(22)21-10-8-14-11-16(5-6-17(14)21)25-20-9-7-15(12-20)18(23)24-19(2,3)4/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate?
tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]pyrrole-3-carboxylate is sourced from PubChem (CID 156725945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).