2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid

C18H24N2O3 — CID 110497523

IUPAC2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
SMILESCCc1ccc2c(c1)c(C)c(C(=O)NC(CC)C(=O)O)n2CC
InChIInChI=1S/C18H24N2O3/c1-5-12-8-9-15-13(10-12)11(4)16(20(15)7-3)17(21)19-14(6-2)18(22)23/h8-10,14H,5-7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyLTJZBKDBPUFQQE-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.13
Rot. Bonds6

About 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid

2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid (PubChem CID 110497523) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
PubChem CID110497523
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
SMILESCCc1ccc2c(c1)c(C)c(C(=O)NC(CC)C(=O)O)n2CC
InChIInChI=1S/C18H24N2O3/c1-5-12-8-9-15-13(10-12)11(4)16(20(15)7-3)17(21)19-14(6-2)18(22)23/h8-10,14H,5-7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyLTJZBKDBPUFQQE-UHFFFAOYSA-N
XLogP3.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
1,5-diethyl-N-(2-hydroxypropyl)-3-methylindole-2-carboxamide
CID 110497470
2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]pentanoic acid
CID 110497722
N-(4-bromophenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501716
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501763
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 110497825
N-(2,4-dimethylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501710
3-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoic acid
CID 110501677
N-(4-chloro-2-methylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501629
ethyl 4-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501627
N-(2-bromo-4-methylphenyl)-1,5-diethyl-3-methylindole-2-carboxamide
CID 110501795
5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid
CID 110497420

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid (CID 110497523) is 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid is CCc1ccc2c(c1)c(C)c(C(=O)NC(CC)C(=O)O)n2CC.
What is the InChIKey of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid?
The InChIKey is LTJZBKDBPUFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-12-8-9-15-13(10-12)11(4)16(20(15)7-3)17(21)19-14(6-2)18(22)23/h8-10,14H,5-7H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid?
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110497523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).