4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one

C15H21ClN2O2 — CID 120590863

IUPAC4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2O2/c1-15(2)9-18(13(19)7-10(8-17)20-3)12-6-4-5-11(16)14(12)15/h4-6,10H,7-9,17H2,1-3H3
InChIKeyRPGIEDZNXUSXSJ-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.33
Rot. Bonds4

About 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one

4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one (PubChem CID 120590863) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one
PubChem CID120590863
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2O2/c1-15(2)9-18(13(19)7-10(8-17)20-3)12-6-4-5-11(16)14(12)15/h4-6,10H,7-9,17H2,1-3H3
InChIKeyRPGIEDZNXUSXSJ-UHFFFAOYSA-N
XLogP2.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one (CID 120590863) is 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one is COC(CN)CC(=O)N1CC(C)(C)c2c(Cl)cccc21.
What is the InChIKey of 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one?
The InChIKey is RPGIEDZNXUSXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2)9-18(13(19)7-10(8-17)20-3)12-6-4-5-11(16)14(12)15/h4-6,10H,7-9,17H2,1-3H3.
What are the key properties of 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one?
4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one is sourced from PubChem (CID 120590863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).