tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C20H31N5O3 — CID 111885815

IUPACtert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)23-12-7-11-22-18(21-4)24-14-17(26)25-13-10-15-8-5-6-9-16(15)25/h5-6,8-9H,7,10-14H2,1-4H3,(H,23,27)(H2,21,22,24)
InChIKeyAKHKOGOWCORPCT-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.66
Rot. Bonds6

About tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111885815) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111885815
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)23-12-7-11-22-18(21-4)24-14-17(26)25-13-10-15-8-5-6-9-16(15)25/h5-6,8-9H,7,10-14H2,1-4H3,(H,23,27)(H2,21,22,24)
InChIKeyAKHKOGOWCORPCT-UHFFFAOYSA-N
XLogP1.66
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402642
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002184
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111279107
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691721
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387128
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate
CID 110985252
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111885815) is tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(=O)N1CCc2ccccc21.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is AKHKOGOWCORPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-20(2,3)28-19(27)23-12-7-11-22-18(21-4)24-14-17(26)25-13-10-15-8-5-6-9-16(15)25/h5-6,8-9H,7,10-14H2,1-4H3,(H,23,27)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).