2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid

C18H24N2O3 — CID 119192587

IUPAC2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H24N2O3/c1-13(2)11-20(12-18(22)23)17(21)9-5-6-14-10-19-16-8-4-3-7-15(14)16/h3-4,7-8,10,13,19H,5-6,9,11-12H2,1-2H3,(H,22,23)
InChIKeyJEVKVJSMEHUZRM-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.06
Rot. Bonds8

About 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid

2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 119192587) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID119192587
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H24N2O3/c1-13(2)11-20(12-18(22)23)17(21)9-5-6-14-10-19-16-8-4-3-7-15(14)16/h3-4,7-8,10,13,19H,5-6,9,11-12H2,1-2H3,(H,22,23)
InChIKeyJEVKVJSMEHUZRM-UHFFFAOYSA-N
XLogP3.06
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide
CID 43582543
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42772049
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42770529
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 24718600
N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3637218
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772039
4-(1H-indol-3-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbutanamide
CID 25161859
4-(1H-indol-3-yl)butanamide
CID 588715
N-(2-hydroxy-2-methylpropyl)-4-(1H-indol-3-yl)-N-methylbutanamide
CID 79270948
5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid (CID 119192587) is 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is JEVKVJSMEHUZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(2)11-20(12-18(22)23)17(21)9-5-6-14-10-19-16-8-4-3-7-15(14)16/h3-4,7-8,10,13,19H,5-6,9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid?
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 316.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).