(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid

C19H16ClF3N2O2 — CID 155513845

IUPAC(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2/c20-13-5-3-4-11(8-13)17(19(21,22)23)25-16(18(26)27)9-12-10-24-15-7-2-1-6-14(12)15/h1-8,10,16-17,24-25H,9H2,(H,26,27)/t16-,17+/m0/s1
InChIKeyMVLVKGUIKWTPRD-DLBZAZTESA-N
MW396.80 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155513845) has the molecular formula C19H16ClF3N2O2 and a molecular weight of 396.80 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155513845
Molecular FormulaC19H16ClF3N2O2
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H16ClF3N2O2/c20-13-5-3-4-11(8-13)17(19(21,22)23)25-16(18(26)27)9-12-10-24-15-7-2-1-6-14(12)15/h1-8,10,16-17,24-25H,9H2,(H,26,27)/t16-,17+/m0/s1
InChIKeyMVLVKGUIKWTPRD-DLBZAZTESA-N
XLogP4.71
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 155513845) is (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MVLVKGUIKWTPRD-DLBZAZTESA-N. The full InChI is InChI=1S/C19H16ClF3N2O2/c20-13-5-3-4-11(8-13)17(19(21,22)23)25-16(18(26)27)9-12-10-24-15-7-2-1-6-14(12)15/h1-8,10,16-17,24-25H,9H2,(H,26,27)/t16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 396.80 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(3-chlorophenyl)-2,2,2-trifluoroethyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155513845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).