2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid

C18H22N4O5 — CID 119235492

IUPAC2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12(23)19-7-8-20-16(24)4-5-17(25)21-14-2-3-15-13(10-14)6-9-22(15)11-18(26)27/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyHSXAJEDFFQRQGQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.70
Rot. Bonds9

About 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid

2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid (PubChem CID 119235492) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
PubChem CID119235492
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1
InChIInChI=1S/C18H22N4O5/c1-12(23)19-7-8-20-16(24)4-5-17(25)21-14-2-3-15-13(10-14)6-9-22(15)11-18(26)27/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyHSXAJEDFFQRQGQ-UHFFFAOYSA-N
XLogP0.70
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-(5-methoxypentanoylamino)indol-1-yl]acetic acid
CID 119235428
2-[5-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]indol-1-yl]acetic acid
CID 120687453
2-[5-[[2-(2-methoxyethoxy)acetyl]amino]indol-1-yl]acetic acid
CID 119235392
2-[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]indol-1-yl]acetic acid
CID 119235402
2-[5-[3-(oxolan-2-yl)propanoylamino]indol-1-yl]acetic acid
CID 119235479
2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid
CID 119235489
2-[5-[(2-cyclopentyloxyacetyl)amino]indol-1-yl]acetic acid
CID 119235421
2-[5-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]indol-1-yl]acetic acid
CID 119235395
2-[5-[[2-(cyclohexen-1-yl)acetyl]amino]indol-1-yl]acetic acid
CID 119235511
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
2-[5-[[2-(2-methylcyclohexyl)oxyacetyl]amino]indol-1-yl]acetic acid
CID 119235612
cis-(1R,2S)-N-[3-[(1-ethylindol-5-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94800980

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid (CID 119235492) is 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid is CC(=O)NCCNC(=O)CCC(=O)Nc1ccc2c(ccn2CC(=O)O)c1.
What is the InChIKey of 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid?
The InChIKey is HSXAJEDFFQRQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12(23)19-7-8-20-16(24)4-5-17(25)21-14-2-3-15-13(10-14)6-9-22(15)11-18(26)27/h2-3,6,9-10H,4-5,7-8,11H2,1H3,(H,19,23)(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid?
2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]indol-1-yl]acetic acid is sourced from PubChem (CID 119235492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).