4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid

C14H18N2O3 — CID 117410418

IUPAC4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid
SMILESCOc1cc2ccn(C)c2cc1C(N)CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-16-6-5-9-7-13(19-2)10(8-12(9)16)11(15)3-4-14(17)18/h5-8,11H,3-4,15H2,1-2H3,(H,17,18)
InChIKeyHADZTIOHVWDVNZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.05
Rot. Bonds5

About 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid

4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid (PubChem CID 117410418) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid
PubChem CID117410418
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid
SMILESCOc1cc2ccn(C)c2cc1C(N)CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-16-6-5-9-7-13(19-2)10(8-12(9)16)11(15)3-4-14(17)18/h5-8,11H,3-4,15H2,1-2H3,(H,17,18)
InChIKeyHADZTIOHVWDVNZ-UHFFFAOYSA-N
XLogP2.05
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
2-[1-(5-methoxy-1-methylindol-6-yl)cyclopropyl]acetic acid
CID 117401757
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid?
The IUPAC name of 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid (CID 117410418) is 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid is COc1cc2ccn(C)c2cc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid?
The InChIKey is HADZTIOHVWDVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16-6-5-9-7-13(19-2)10(8-12(9)16)11(15)3-4-14(17)18/h5-8,11H,3-4,15H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid?
4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-methoxy-1-methylindol-6-yl)butanoic acid is sourced from PubChem (CID 117410418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).