tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C20H29N5O2 — CID 111729863

IUPACtert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-15-9-10-25(13-15)18(21-4)22-12-16-11-14-7-5-6-8-17(14)23-16/h5-8,11,15,23H,9-10,12-13H2,1-4H3,(H,21,22)(H,24,26)
InChIKeyUGGKOORQOCRKFK-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729863) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729863
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Nametert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCc1cc2ccccc2[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-15-9-10-25(13-15)18(21-4)22-12-16-11-14-7-5-6-8-17(14)23-16/h5-8,11,15,23H,9-10,12-13H2,1-4H3,(H,21,22)(H,24,26)
InChIKeyUGGKOORQOCRKFK-UHFFFAOYSA-N
XLogP2.84
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-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

tert-butyl N-[1-[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730063
tert-butyl N-[1-[N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730593
tert-butyl N-[1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111978224
tert-butyl N-[1-[N'-methyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729803
N-(1H-indol-2-ylmethyl)-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210616
tert-butyl N-[1-[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728903
tert-butyl N-[1-[N'-methyl-N-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729484
tert-butyl N-[1-[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729914
tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730895
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730899
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729863) is tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCc1cc2ccccc2[nH]1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UGGKOORQOCRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-15-9-10-25(13-15)18(21-4)22-12-16-11-14-7-5-6-8-17(14)23-16/h5-8,11,15,23H,9-10,12-13H2,1-4H3,(H,21,22)(H,24,26).
What are the key properties of tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 371.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-(1H-indol-2-ylmethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).