tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate

C14H18ClN3O2 — CID 171518486

IUPACtert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(Cl)c(N)cc2[nH]1
InChIInChI=1S/C14H18ClN3O2/c1-14(2,3)20-13(19)17-7-9-4-8-5-10(15)11(16)6-12(8)18-9/h4-6,18H,7,16H2,1-3H3,(H,17,19)
InChIKeyKGPWQCRHYAWVSZ-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate

tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate (PubChem CID 171518486) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
PubChem CID171518486
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Nametert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(Cl)c(N)cc2[nH]1
InChIInChI=1S/C14H18ClN3O2/c1-14(2,3)20-13(19)17-7-9-4-8-5-10(15)11(16)6-12(8)18-9/h4-6,18H,7,16H2,1-3H3,(H,17,19)
InChIKeyKGPWQCRHYAWVSZ-UHFFFAOYSA-N
XLogP3.43
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-indol-5-yl] 2-methylbutanoate
CID 166164154
propan-2-yl N-[(5-chloro-6-propan-2-yl-1H-indol-2-yl)methyl]carbamate
CID 171518961
2-(aminomethyl)-5-chloro-1H-indol-6-amine
CID 171644515
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[2-(aminomethyl)-1H-indol-5-yl]carbamate
CID 83825817
N-[(5-chloro-6-ethyl-1H-indol-2-yl)methyl]-2-hydroxybutanamide
CID 171518390
tert-butyl N-[(6-chloro-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]carbamate
CID 146200931
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate (CID 171518486) is tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(Cl)c(N)cc2[nH]1.
What is the InChIKey of tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate?
The InChIKey is KGPWQCRHYAWVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-14(2,3)20-13(19)17-7-9-4-8-5-10(15)11(16)6-12(8)18-9/h4-6,18H,7,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate?
tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate has a molecular weight of 295.77 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-amino-5-chloro-1H-indol-2-yl)methyl]carbamate is sourced from PubChem (CID 171518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).