2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid

C16H19N3O4 — CID 110497425

IUPAC2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESCCn1c(C(=O)NCC(=O)NCC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C16H19N3O4/c1-3-19-12-7-5-4-6-11(12)10(2)15(19)16(23)18-8-13(20)17-9-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyXLHQFSOWKZWLKD-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.90
Rot. Bonds6

About 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid

2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 110497425) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid
PubChem CID110497425
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid
SMILESCCn1c(C(=O)NCC(=O)NCC(=O)O)c(C)c2ccccc21
InChIInChI=1S/C16H19N3O4/c1-3-19-12-7-5-4-6-11(12)10(2)15(19)16(23)18-8-13(20)17-9-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyXLHQFSOWKZWLKD-UHFFFAOYSA-N
XLogP0.90
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.90
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

N-benzyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497374
1-ethyl-N-(furan-2-ylmethyl)-3-methylindole-2-carboxamide
CID 110497370
N-(2,6-dimethylphenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501475
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
N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501443
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-ethyl-3-methyl-N-(5-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501570
5-amino-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-oxopentanoic acid
CID 110497420
1-ethyl-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)indole-2-carboxamide
CID 110501576
1-ethyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501591
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid (CID 110497425) is 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid is CCn1c(C(=O)NCC(=O)NCC(=O)O)c(C)c2ccccc21.
What is the InChIKey of 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid?
The InChIKey is XLHQFSOWKZWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-19-12-7-5-4-6-11(12)10(2)15(19)16(23)18-8-13(20)17-9-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid?
2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 317.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-ethyl-3-methylindole-2-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 110497425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).