chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate

C20H18ClF3N2O3 — CID 68815177

IUPACchloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
SMILESCc1c(C[C@H](N)C(=O)OCl)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25)19(27)29-21)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)28-20(22,23)24/h2-9,17H,10-11,25H2,1H3/t17-/m0/s1
InChIKeyIVQVVMHDWVSPRB-KRWDZBQOSA-N
MW426.82 g/mol
LogP4.46
Rot. Bonds6

About chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate

chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate (PubChem CID 68815177) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate.

Molecular Properties

Compound Namechloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
PubChem CID68815177
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Namechloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate
SMILESCc1c(C[C@H](N)C(=O)OCl)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25)19(27)29-21)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)28-20(22,23)24/h2-9,17H,10-11,25H2,1H3/t17-/m0/s1
InChIKeyIVQVVMHDWVSPRB-KRWDZBQOSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
3-pentyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
CID 67710157
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585696
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121
methyl 2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 142731706
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
CID 134906794
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[5-methoxy-2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 44592768

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate?
The IUPAC name of chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate (CID 68815177) is chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate.
What is the SMILES notation for chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate?
The canonical SMILES for chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate is Cc1c(C[C@H](N)C(=O)OCl)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate?
The InChIKey is IVQVVMHDWVSPRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-12-16(10-17(25)19(27)29-21)15-4-2-3-5-18(15)26(12)11-13-6-8-14(9-7-13)28-20(22,23)24/h2-9,17H,10-11,25H2,1H3/t17-/m0/s1.
What are the key properties of chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate?
chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate has a molecular weight of 426.82 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-amino-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoate is sourced from PubChem (CID 68815177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).