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

C19H24N6O3 — CID 58348453

IUPACmethyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(N=[N+]=[N-])cc2C1)C(C)C
InChIInChI=1S/C19H24N6O3/c1-11(2)17(22-19(27)28-3)18(26)25-8-4-5-16(25)15-10-12-9-13(23-24-20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,27)/t16-,17-/m0/s1
InChIKeyYCQSEFRHSKKYKW-IRXDYDNUSA-N
MW384.44 g/mol
LogP3.63
Rot. Bonds5

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

methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348453) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58348453
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(N=[N+]=[N-])cc2C1)C(C)C
InChIInChI=1S/C19H24N6O3/c1-11(2)17(22-19(27)28-3)18(26)25-8-4-5-16(25)15-10-12-9-13(23-24-20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,27)/t16-,17-/m0/s1
InChIKeyYCQSEFRHSKKYKW-IRXDYDNUSA-N
XLogP3.63
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348705
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 N-[1-[2-(3H-indol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58433074
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-(2-propan-2-yl-2,3-dihydroindol-1-yl)butan-2-yl]carbamate
CID 68573637
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-[(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
methyl N-[3-methyl-1-[2-[N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-C-propylcarbonimidoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123191066
methyl N-[2-[2-(3,4-dihydroquinolin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123261523
methyl N-[(2S)-1-[(2S)-2-[4-[4-(4-azidophenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146979882

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-azido-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-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348453) is methyl N-[(2S)-1-[(2S)-2-(5-azido-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-azido-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-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(N=[N+]=[N-])cc2C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YCQSEFRHSKKYKW-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-11(2)17(22-19(27)28-3)18(26)25-8-4-5-16(25)15-10-12-9-13(23-24-20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,27)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 384.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-(5-azido-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).