3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid

C15H19FN2O2 — CID 135267291

IUPAC3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c2ccc(F)cc12)NCC(C)C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-9(15(19)20)7-17-10(2)5-11-8-18-14-4-3-12(16)6-13(11)14/h3-4,6,8-10,17-18H,5,7H2,1-2H3,(H,19,20)
InChIKeyDHMVQSGEWCUBKM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds6

About 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid

3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid (PubChem CID 135267291) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid
PubChem CID135267291
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid
SMILESCC(Cc1c[nH]c2ccc(F)cc12)NCC(C)C(=O)O
InChIInChI=1S/C15H19FN2O2/c1-9(15(19)20)7-17-10(2)5-11-8-18-14-4-3-12(16)6-13(11)14/h3-4,6,8-10,17-18H,5,7H2,1-2H3,(H,19,20)
InChIKeyDHMVQSGEWCUBKM-UHFFFAOYSA-N
XLogP2.55
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methyl-3-methylidenepentan-1-amine
CID 135277087
1-(5-fluoro-1H-indol-3-yl)-N-methylpropan-2-amine
CID 117195576
(2R)-2-[[(2R)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]amino]-N-prop-2-ynylpropanamide
CID 171764202
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
2-amino-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-3,3-dimethylbutanamide
CID 166262078
[(2S)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]azanium
CID 6921756
CID 58748813
CID 58748813
2-(5-fluoro-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110700223
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
N-[(5-fluoro-1H-indol-3-yl)methyl]propan-2-amine
CID 83776084
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971
3-(5-fluoro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 70499115

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid (CID 135267291) is 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid is CC(Cc1c[nH]c2ccc(F)cc12)NCC(C)C(=O)O.
What is the InChIKey of 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid?
The InChIKey is DHMVQSGEWCUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-9(15(19)20)7-17-10(2)5-11-8-18-14-4-3-12(16)6-13(11)14/h3-4,6,8-10,17-18H,5,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid?
3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid is sourced from PubChem (CID 135267291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).