tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate

C17H24ClN3O2 — CID 107245125

IUPACtert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1[nH]c2ccccc2c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21(4)10-9-19-11-14-15(18)12-7-5-6-8-13(12)20-14/h5-8,19-20H,9-11H2,1-4H3
InChIKeyDBBDERNZOVBZNB-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate (PubChem CID 107245125) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
PubChem CID107245125
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Nametert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCNCc1[nH]c2ccccc2c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21(4)10-9-19-11-14-15(18)12-7-5-6-8-13(12)20-14/h5-8,19-20H,9-11H2,1-4H3
InChIKeyDBBDERNZOVBZNB-UHFFFAOYSA-N
XLogP3.78
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(3-chloro-1H-indol-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
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2-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethoxy]acetamide
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N-[(3-chloro-1H-indol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
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tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
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tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
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N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine
CID 114159971
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
tert-butyl N-[2-(1H-indol-6-ylmethylamino)ethyl]-N-methylcarbamate
CID 107244952
2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide
CID 106334546
2-[(3-chloro-1H-indol-2-yl)methylamino]-2-methylbutan-1-ol
CID 64550785
tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
CID 51134937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate (CID 107245125) is tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate is CN(CCNCc1[nH]c2ccccc2c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate?
The InChIKey is DBBDERNZOVBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-17(2,3)23-16(22)21(4)10-9-19-11-14-15(18)12-7-5-6-8-13(12)20-14/h5-8,19-20H,9-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate has a molecular weight of 337.85 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 107245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).