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

C20H18ClF3N2O2 — CID 87585696

IUPAC(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O2/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)20(22,23)24/h2-9,17,25H,10-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyFSXHVTGJIOVDGA-KRWDZBQOSA-N
MW410.82 g/mol
LogP4.76
Rot. Bonds6

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

(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 87585696) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
PubChem CID87585696
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O2/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)20(22,23)24/h2-9,17,25H,10-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyFSXHVTGJIOVDGA-KRWDZBQOSA-N
XLogP4.76
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 87585745
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
CID 68815177
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
CID 150721720
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881495
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
CID 134906794
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
(2S)-2-[[2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155533929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (CID 87585696) is (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is Cc1c(C[C@H](NCl)C(=O)O)c2ccccc2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The InChIKey is FSXHVTGJIOVDGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/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)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-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 410.82 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87585696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).