4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid

C17H22N2O4 — CID 120702815

IUPAC4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-19-11-12(13-5-3-4-6-15(13)19)7-8-16(20)18-14(17(21)22)9-10-23-2/h3-6,11,14H,7-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyQOSIQZXLXBNSND-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.72
Rot. Bonds8

About 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid

4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid (PubChem CID 120702815) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
PubChem CID120702815
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-19-11-12(13-5-3-4-6-15(13)19)7-8-16(20)18-14(17(21)22)9-10-23-2/h3-6,11,14H,7-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyQOSIQZXLXBNSND-UHFFFAOYSA-N
XLogP1.72
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylindol-3-yl)-N-propan-2-ylpropanamide
CID 110847846
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
N-ethyl-3-(1-methylindol-3-yl)propanamide
CID 167074114
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
N-(2-methoxyethyl)-2-(1-methylindol-3-yl)acetamide
CID 3237946
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
4-methoxy-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]butanoic acid
CID 120703097
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid (CID 120702815) is 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid is COCCC(NC(=O)CCc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid?
The InChIKey is QOSIQZXLXBNSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-19-11-12(13-5-3-4-6-15(13)19)7-8-16(20)18-14(17(21)22)9-10-23-2/h3-6,11,14H,7-10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid?
4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120702815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).