tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate

C19H22N2O2 — CID 58384711

IUPACtert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H22N2O2/c1-5-13-8-9-15-14(11-13)12-16(20-15)17-7-6-10-21(17)18(22)23-19(2,3)4/h1,8-9,11,17H,6-7,10,12H2,2-4H3/t17-/m0/s1
InChIKeyTYHWKKHAOBSLAG-KRWDZBQOSA-N
MW310.40 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58384711) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58384711
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nametert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)OC(C)(C)C)=N2
InChIInChI=1S/C19H22N2O2/c1-5-13-8-9-15-14(11-13)12-16(20-15)17-7-6-10-21(17)18(22)23-19(2,3)4/h1,8-9,11,17H,6-7,10,12H2,2-4H3/t17-/m0/s1
InChIKeyTYHWKKHAOBSLAG-KRWDZBQOSA-N
XLogP3.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-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

Related Compounds

tert-butyl 5-ethynyl-2,3-dihydro-1H-indole-1-carboxylate
CID 91666219
tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
CID 58433070
Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665
Tert-butyl 2-phenylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 166444841
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348705
tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate
CID 58548470
tert-butyl 4-(4-isocyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58559111
5-[5-(Allyl-methyl-amino)-pentyl]-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester
CID 69514122
(RS)-3-(4-isocyanato-phenyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 86654630

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate (CID 58384711) is tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate is C#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is TYHWKKHAOBSLAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-5-13-8-9-15-14(11-13)12-16(20-15)17-7-6-10-21(17)18(22)23-19(2,3)4/h1,8-9,11,17H,6-7,10,12H2,2-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).