methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H25N3O3 — CID 58348705

IUPACmethyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)=N2
InChIInChI=1S/C21H25N3O3/c1-5-14-8-9-16-15(11-14)12-17(22-16)18-7-6-10-24(18)20(25)19(13(2)3)23-21(26)27-4/h1,8-9,11,13,18-19H,6-7,10,12H2,2-4H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyVRZBAXRJIBWDFX-OALUTQOASA-N
MW367.45 g/mol
LogP2.67
Rot. Bonds4

About methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348705) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58348705
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)=N2
InChIInChI=1S/C21H25N3O3/c1-5-14-8-9-16-15(11-14)12-17(22-16)18-7-6-10-24(18)20(25)19(13(2)3)23-21(26)27-4/h1,8-9,11,13,18-19H,6-7,10,12H2,2-4H3,(H,23,26)/t18-,19-/m0/s1
InChIKeyVRZBAXRJIBWDFX-OALUTQOASA-N
XLogP2.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348453
methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348717
tert-butyl (2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58384711
methyl N-[(2S)-1-[(2S)-2-[5-[(1R,2S)-2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]cyclopropyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58421387
methyl N-[(2S)-1-[(2S)-2-[5-[(1S,2R)-2-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]cyclopropyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58421422
tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
CID 58433077
tert-butyl N-[1-[2-(4-ethyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
CID 58433085
tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
CID 58433091
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 89728301
methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91073829
methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
CID 91167209
methyl N-[(2S)-1-[(1R,3S,4S)-3-(3,5-dimethyl-3H-indol-2-yl)-3-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 117969333

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348705) is methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc2c(c1)CC([C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)=N2.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VRZBAXRJIBWDFX-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-14-8-9-16-15(11-14)12-17(22-16)18-7-6-10-24(18)20(25)19(13(2)3)23-21(26)27-4/h1,8-9,11,13,18-19H,6-7,10,12H2,2-4H3,(H,23,26)/t18-,19-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).