methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate

C16H21ClN2O3 — CID 57081064

IUPACmethyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate
SMILESCCOc1c(C(=O)OC)n(CC(C)(C)N)c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O3/c1-5-22-14-11-8-10(17)6-7-12(11)19(9-16(2,3)18)13(14)15(20)21-4/h6-8H,5,9,18H2,1-4H3
InChIKeyJOHCFHPMBYASMU-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.22
Rot. Bonds5

About methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate

methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate (PubChem CID 57081064) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate
PubChem CID57081064
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate
SMILESCCOc1c(C(=O)OC)n(CC(C)(C)N)c2ccc(Cl)cc12
InChIInChI=1S/C16H21ClN2O3/c1-5-22-14-11-8-10(17)6-7-12(11)19(9-16(2,3)18)13(14)15(20)21-4/h6-8H,5,9,18H2,1-4H3
InChIKeyJOHCFHPMBYASMU-UHFFFAOYSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate?
The IUPAC name of methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate (CID 57081064) is methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate?
The canonical SMILES for methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate is CCOc1c(C(=O)OC)n(CC(C)(C)N)c2ccc(Cl)cc12.
What is the InChIKey of methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate?
The InChIKey is JOHCFHPMBYASMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-5-22-14-11-8-10(17)6-7-12(11)19(9-16(2,3)18)13(14)15(20)21-4/h6-8H,5,9,18H2,1-4H3.
What are the key properties of methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate?
methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-2-methylpropyl)-5-chloro-3-ethoxyindole-2-carboxylate is sourced from PubChem (CID 57081064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).