3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide

C27H31N3O3 — CID 50846882

IUPAC3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2ccc3[nH]cc(C(=O)C(=O)N4CCCCCC4)c3c2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17-8-10-21(18(2)14-17)19(3)29-26(32)20-9-11-24-22(15-20)23(16-28-24)25(31)27(33)30-12-6-4-5-7-13-30/h8-11,14-16,19,28H,4-7,12-13H2,1-3H3,(H,29,32)
InChIKeyZHAQOXJXXIMKMI-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.86
Rot. Bonds5

About 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide

3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide (PubChem CID 50846882) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide
PubChem CID50846882
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide
SMILESCc1ccc(C(C)NC(=O)c2ccc3[nH]cc(C(=O)C(=O)N4CCCCCC4)c3c2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-17-8-10-21(18(2)14-17)19(3)29-26(32)20-9-11-24-22(15-20)23(16-28-24)25(31)27(33)30-12-6-4-5-7-13-30/h8-11,14-16,19,28H,4-7,12-13H2,1-3H3,(H,29,32)
InChIKeyZHAQOXJXXIMKMI-UHFFFAOYSA-N
XLogP4.86
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
1-(5-chloro-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 113208208
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
3-bromo-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 81457779
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
1-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 82115815
N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 17327567
N-[1-(2,4-dimethylphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 132651775
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-methylbenzamide
CID 28633869
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 93487088
3-methyl-N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655268

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide (CID 50846882) is 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide is Cc1ccc(C(C)NC(=O)c2ccc3[nH]cc(C(=O)C(=O)N4CCCCCC4)c3c2)c(C)c1.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide?
The InChIKey is ZHAQOXJXXIMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17-8-10-21(18(2)14-17)19(3)29-26(32)20-9-11-24-22(15-20)23(16-28-24)25(31)27(33)30-12-6-4-5-7-13-30/h8-11,14-16,19,28H,4-7,12-13H2,1-3H3,(H,29,32).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide?
3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoacetyl]-N-[1-(2,4-dimethylphenyl)ethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 50846882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).