N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide

C24H27N3O3 — CID 164610043

IUPACN-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide
SMILESCc1ccc(OC2CCCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-17-5-8-21(9-6-17)30-20-4-3-13-27(15-12-20)24(29)23(28)25-19-7-10-22-18(16-19)11-14-26(22)2/h5-11,14,16,20H,3-4,12-13,15H2,1-2H3,(H,25,28)
InChIKeyKHHHJAZDTFNYOV-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.89
Rot. Bonds3

About N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide

N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide (PubChem CID 164610043) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide
PubChem CID164610043
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide
SMILESCc1ccc(OC2CCCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-17-5-8-21(9-6-17)30-20-4-3-13-27(15-12-20)24(29)23(28)25-19-7-10-22-18(16-19)11-14-26(22)2/h5-11,14,16,20H,3-4,12-13,15H2,1-2H3,(H,25,28)
InChIKeyKHHHJAZDTFNYOV-UHFFFAOYSA-N
XLogP3.89
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(9-ethyl-9H-carbazol-3-yl)-2-phenoxyacetamide
CID 1717907
2-(3-cyano-1H-indol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 951755
N-(4-methoxyphenyl)-3-(3-methylindol-1-yl)propanamide
CID 2809950
N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356
methyl N-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylideneamino]carbamate
CID 6885099
N-[2-(6-methoxyindol-1-yl)ethyl]acetamide
CID 10609616
N-[2-(5-methoxy-1-phenyl-1H-indol-3-yl)ethyl]acetamide
CID 10447987
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[6-(4-propan-2-yloxyphenyl)indol-1-yl]acetamide
CID 25050377
(E)-3-(4-methoxyphenyl)-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
CID 71499378
1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]indol-5-amine
CID 71520876
(E)-3-[4-(2-hydroxyethoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
CID 90677065
(E)-3-[4-(3-hydroxypropoxy)phenyl]-N-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide
CID 90677066

Frequently Asked Questions

What is the IUPAC name of N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide?
The IUPAC name of N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide (CID 164610043) is N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide is Cc1ccc(OC2CCCN(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)CC2)cc1.
What is the InChIKey of N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide?
The InChIKey is KHHHJAZDTFNYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-5-8-21(9-6-17)30-20-4-3-13-27(15-12-20)24(29)23(28)25-19-7-10-22-18(16-19)11-14-26(22)2/h5-11,14,16,20H,3-4,12-13,15H2,1-2H3,(H,25,28).
What are the key properties of N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide?
N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide has a molecular weight of 405.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylindol-5-yl)-2-[4-(4-methylphenoxy)azepan-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164610043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).