2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid

C18H16ClFN2O2 — CID 87584825

IUPAC2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESO=C(O)C(Cc1cn(Cc2cccc(F)c2)c2ccccc12)NCl
InChIInChI=1S/C18H16ClFN2O2/c19-21-16(18(23)24)9-13-11-22(17-7-2-1-6-15(13)17)10-12-4-3-5-14(20)8-12/h1-8,11,16,21H,9-10H2,(H,23,24)
InChIKeyRFFHUKUIVQMYPM-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.57
Rot. Bonds6

About 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid

2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 87584825) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
PubChem CID87584825
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
SMILESO=C(O)C(Cc1cn(Cc2cccc(F)c2)c2ccccc12)NCl
InChIInChI=1S/C18H16ClFN2O2/c19-21-16(18(23)24)9-13-11-22(17-7-2-1-6-15(13)17)10-12-4-3-5-14(20)8-12/h1-8,11,16,21H,9-10H2,(H,23,24)
InChIKeyRFFHUKUIVQMYPM-UHFFFAOYSA-N
XLogP3.57
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87585983
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4141723
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
[1-[(3-fluorophenyl)methyl]indol-3-yl]-naphthalen-1-ylmethanone
CID 134811800
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 85447388

Frequently Asked Questions

What is the IUPAC name of 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid (CID 87584825) is 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid is O=C(O)C(Cc1cn(Cc2cccc(F)c2)c2ccccc12)NCl.
What is the InChIKey of 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is RFFHUKUIVQMYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c19-21-16(18(23)24)9-13-11-22(17-7-2-1-6-15(13)17)10-12-4-3-5-14(20)8-12/h1-8,11,16,21H,9-10H2,(H,23,24).
What are the key properties of 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid?
2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 346.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87584825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).