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

C19H24IN3O3 — CID 58348717

IUPACmethyl N-[(2S)-1-[(2S)-2-(5-iodo-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(I)cc2C1)C(C)C
InChIInChI=1S/C19H24IN3O3/c1-11(2)17(22-19(25)26-3)18(24)23-8-4-5-16(23)15-10-12-9-13(20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyCWZXNRHVKNEOQU-IRXDYDNUSA-N
MW469.32 g/mol
LogP3.29
Rot. Bonds4

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

methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348717) has the molecular formula C19H24IN3O3 and a molecular weight of 469.32 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58348717
Molecular FormulaC19H24IN3O3
Molecular Weight469.32 g/mol
Exact Mass469.09
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(5-iodo-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(I)cc2C1)C(C)C
InChIInChI=1S/C19H24IN3O3/c1-11(2)17(22-19(25)26-3)18(24)23-8-4-5-16(23)15-10-12-9-13(20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyCWZXNRHVKNEOQU-IRXDYDNUSA-N
XLogP3.29
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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-ethynyl-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58348705
tert-butyl N-[1-[2-(3H-indol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
CID 58433062
2-amino-3-methyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]butan-1-one
CID 58433064
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
2-(methylamino)-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 58433102
2-amino-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 58433109
2-amino-1-[2-(4-ethyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 58433119
tert-butyl N-[2-[2-(4-ethyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58433120

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-iodo-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-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348717) is methyl N-[(2S)-1-[(2S)-2-(5-iodo-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-iodo-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-iodo-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(I)cc2C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CWZXNRHVKNEOQU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H24IN3O3/c1-11(2)17(22-19(25)26-3)18(24)23-8-4-5-16(23)15-10-12-9-13(20)6-7-14(12)21-15/h6-7,9,11,16-17H,4-5,8,10H2,1-3H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(5-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 469.32 g/mol, XLogP of 3.29, 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-iodo-3H-indol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).