methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate

C16H20N2O3 — CID 2539096

IUPACmethyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10-11(2)18-14-7-6-12(9-13(10)14)16(20)17-8-4-5-15(19)21-3/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyMZPBNHYQRZIECR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate

methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate (PubChem CID 2539096) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate
PubChem CID2539096
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C16H20N2O3/c1-10-11(2)18-14-7-6-12(9-13(10)14)16(20)17-8-4-5-15(19)21-3/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyMZPBNHYQRZIECR-UHFFFAOYSA-N
XLogP2.47
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate (CID 2539096) is methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate?
The InChIKey is MZPBNHYQRZIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-11(2)18-14-7-6-12(9-13(10)14)16(20)17-8-4-5-15(19)21-3/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate?
methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate has a molecular weight of 288.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 2539096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).