2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid

C20H28N2O4 — CID 110497825

IUPAC2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCOc1ccc2c(c1)c(C)c(C(=O)NC(CC(C)C)C(=O)O)n2CC
InChIInChI=1S/C20H28N2O4/c1-6-22-17-9-8-14(26-7-2)11-15(17)13(5)18(22)19(23)21-16(20(24)25)10-12(3)4/h8-9,11-12,16H,6-7,10H2,1-5H3,(H,21,23)(H,24,25)
InChIKeyBJUKQQKJYWSCFX-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.60
Rot. Bonds8

About 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid

2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 110497825) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID110497825
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCOc1ccc2c(c1)c(C)c(C(=O)NC(CC(C)C)C(=O)O)n2CC
InChIInChI=1S/C20H28N2O4/c1-6-22-17-9-8-14(26-7-2)11-15(17)13(5)18(22)19(23)21-16(20(24)25)10-12(3)4/h8-9,11-12,16H,6-7,10H2,1-5H3,(H,21,23)(H,24,25)
InChIKeyBJUKQQKJYWSCFX-UHFFFAOYSA-N
XLogP3.60
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 110497830
5-ethoxy-1-ethyl-3-methyl-N-(3-propan-2-yloxypropyl)indole-2-carboxamide
CID 110497818
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497523
5-ethoxy-1-ethyl-N-(4-ethylphenyl)-3-methylindole-2-carboxamide
CID 110502331
2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]pentanoic acid
CID 110497722
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 110503961
N-(3,4-dichlorophenyl)-5-ethoxy-1-ethyl-3-methylindole-2-carboxamide
CID 110502266
5-ethoxy-1-ethyl-3-methyl-N-(2-phenoxyphenyl)indole-2-carboxamide
CID 110502299
ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110504013
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)indole-2-carboxamide
CID 110504039
5-ethoxy-1-ethyl-N-[(2-fluorophenyl)methyl]-3-methylindole-2-carboxamide
CID 110497845

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid (CID 110497825) is 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid is CCOc1ccc2c(c1)c(C)c(C(=O)NC(CC(C)C)C(=O)O)n2CC.
What is the InChIKey of 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is BJUKQQKJYWSCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-6-22-17-9-8-14(26-7-2)11-15(17)13(5)18(22)19(23)21-16(20(24)25)10-12(3)4/h8-9,11-12,16H,6-7,10H2,1-5H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid?
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 110497825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).