N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide

C21H22ClN3O3 — CID 21195958

IUPACN-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)NCCCN)c2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-25-17-6-3-2-5-16(17)19(20(26)21(27)24-12-4-11-23)18(25)13-28-15-9-7-14(22)8-10-15/h2-3,5-10H,4,11-13,23H2,1H3,(H,24,27)
InChIKeyJJAGLTZUPCIQLT-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.06
Rot. Bonds8

About N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide

N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide (PubChem CID 21195958) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide
PubChem CID21195958
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)NCCCN)c2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-25-17-6-3-2-5-16(17)19(20(26)21(27)24-12-4-11-23)18(25)13-28-15-9-7-14(22)8-10-15/h2-3,5-10H,4,11-13,23H2,1H3,(H,24,27)
InChIKeyJJAGLTZUPCIQLT-UHFFFAOYSA-N
XLogP3.06
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide?
The IUPAC name of N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide (CID 21195958) is N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide is Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)NCCCN)c2ccccc21.
What is the InChIKey of N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide?
The InChIKey is JJAGLTZUPCIQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-25-17-6-3-2-5-16(17)19(20(26)21(27)24-12-4-11-23)18(25)13-28-15-9-7-14(22)8-10-15/h2-3,5-10H,4,11-13,23H2,1H3,(H,24,27).
What are the key properties of N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide?
N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide has a molecular weight of 399.88 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 21195958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).