methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate

C17H22N2O3 — CID 129128632

IUPACmethyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(NC(=O)CC(C)(C)C)cc12
InChIInChI=1S/C17H22N2O3/c1-17(2,3)9-15(20)19-12-5-6-14-13(8-12)11(10-18-14)7-16(21)22-4/h5-6,8,10,18H,7,9H2,1-4H3,(H,19,20)
InChIKeyLYNIJWBUYMHKKE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.26
Rot. Bonds4

About methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate

methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate (PubChem CID 129128632) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate
PubChem CID129128632
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(NC(=O)CC(C)(C)C)cc12
InChIInChI=1S/C17H22N2O3/c1-17(2,3)9-15(20)19-12-5-6-14-13(8-12)11(10-18-14)7-16(21)22-4/h5-6,8,10,18H,7,9H2,1-4H3,(H,19,20)
InChIKeyLYNIJWBUYMHKKE-UHFFFAOYSA-N
XLogP3.26
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268
N-(4-bromophenyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209668
N-[3-(hydroxymethyl)phenyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 110910870
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
methyl 3-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
CID 110424175
N-(4-acetylphenyl)-2-(5-methyl-1H-indol-3-yl)acetamide
CID 110861147
N-(3,4-difluorophenyl)-3,3-dimethylbutanamide
CID 842282
N-(4-amino-3-bromophenyl)-3,3-dimethylbutanamide
CID 82861698
N-(9-ethylcarbazol-3-yl)-2-(1H-indol-3-yl)acetamide
CID 2466222
2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
CID 71186806

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate (CID 129128632) is methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(NC(=O)CC(C)(C)C)cc12.
What is the InChIKey of methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate?
The InChIKey is LYNIJWBUYMHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)9-15(20)19-12-5-6-14-13(8-12)11(10-18-14)7-16(21)22-4/h5-6,8,10,18H,7,9H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate?
methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate has a molecular weight of 302.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3,3-dimethylbutanoylamino)-1H-indol-3-yl]acetate is sourced from PubChem (CID 129128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).