5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid

C17H21N3O4 — CID 110497420

IUPAC5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCCn1c(C(=O)NC(CCC(N)=O)C(=O)O)c(C)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-3-20-13-7-5-4-6-11(13)10(2)15(20)16(22)19-12(17(23)24)8-9-14(18)21/h4-7,12H,3,8-9H2,1-2H3,(H2,18,21)(H,19,22)(H,23,24)
InChIKeyBJUHNWJRWWTBMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.42
Rot. Bonds7

About 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid

5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 110497420) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid
PubChem CID110497420
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid
SMILESCCn1c(C(=O)NC(CCC(N)=O)C(=O)O)c(C)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-3-20-13-7-5-4-6-11(13)10(2)15(20)16(22)19-12(17(23)24)8-9-14(18)21/h4-7,12H,3,8-9H2,1-2H3,(H2,18,21)(H,19,22)(H,23,24)
InChIKeyBJUHNWJRWWTBMC-UHFFFAOYSA-N
XLogP1.42
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
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-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]pentanoic acid
CID 110497722
2-[(1,5-diethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497523
2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 110497425
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
(2S)-5-amino-2-[(1-ethylpyrrole-2-carbonyl)amino]-5-oxopentanoic acid
CID 61143350
N-cyclopentyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497379
1-ethyl-3-methyl-N-(2,4,4-trimethylpentan-2-yl)indole-2-carboxamide
CID 110497414
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501443
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
1-ethyl-N-(furan-2-ylmethyl)-3-methylindole-2-carboxamide
CID 110497370

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid (CID 110497420) is 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid is CCn1c(C(=O)NC(CCC(N)=O)C(=O)O)c(C)c2ccccc21.
What is the InChIKey of 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is BJUHNWJRWWTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-20-13-7-5-4-6-11(13)10(2)15(20)16(22)19-12(17(23)24)8-9-14(18)21/h4-7,12H,3,8-9H2,1-2H3,(H2,18,21)(H,19,22)(H,23,24).
What are the key properties of 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid?
5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 110497420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).