2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid

C17H22N2O3 — CID 110498687

IUPAC2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid
SMILESCCCCn1c(C(=O)N(C)CC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-4-5-10-19-14-9-7-6-8-13(14)12(2)16(19)17(22)18(3)11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLREZKRCSCPEXRI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.91
Rot. Bonds6

About 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid

2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid (PubChem CID 110498687) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid
PubChem CID110498687
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid
SMILESCCCCn1c(C(=O)N(C)CC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-4-5-10-19-14-9-7-6-8-13(14)12(2)16(19)17(22)18(3)11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLREZKRCSCPEXRI-UHFFFAOYSA-N
XLogP2.91
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N,N-bis(2-methoxyethyl)-3-methylindole-2-carboxamide
CID 110498665
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
N-benzyl-1-butyl-N-(2-hydroxyethyl)-3-methylindole-2-carboxamide
CID 110498707
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327
1-(1-butyl-3-methylindol-2-yl)ethenoxy-trimethylsilane
CID 171058482
1-butyl-3-methyl-N-(4-morpholin-4-ylphenyl)indole-2-carboxamide
CID 110501398
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-3-methylindole-2-carboxamide
CID 110497281

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid (CID 110498687) is 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid is CCCCn1c(C(=O)N(C)CC(=O)O)c(C)c2ccccc21.
What is the InChIKey of 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid?
The InChIKey is LREZKRCSCPEXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-5-10-19-14-9-7-6-8-13(14)12(2)16(19)17(22)18(3)11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid?
2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid has a molecular weight of 302.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-3-methylindole-2-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 110498687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).