(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid

C20H18ClF3N2O3 — CID 87585953

IUPAC(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25-21)19(27)28)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)29-20(22,23)24/h2-9,17,25H,10-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyABRLKQWKCHHONZ-KRWDZBQOSA-N
MW426.82 g/mol
LogP4.64
Rot. Bonds7

About (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid

(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 87585953) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
PubChem CID87585953
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25-21)19(27)28)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)29-20(22,23)24/h2-9,17,25H,10-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyABRLKQWKCHHONZ-KRWDZBQOSA-N
XLogP4.64
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid (CID 87585953) is (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is Cc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?
The InChIKey is ABRLKQWKCHHONZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25-21)19(27)28)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)29-20(22,23)24/h2-9,17,25H,10-11H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid?
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 426.82 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87585953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).