3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride

C18H15ClF3N3O4 — CID 75063403

IUPAC3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N3O4.ClH/c19-18(20,21)11-5-6-14(16(8-11)24(27)28)23-15(17(25)26)7-10-9-22-13-4-2-1-3-12(10)13;/h1-6,8-9,15,22-23H,7H2,(H,25,26);1H
InChIKeyULEOXHICAFQKGJ-UHFFFAOYSA-N
MW429.78 g/mol
LogP4.62
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride

3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride (PubChem CID 75063403) has the molecular formula C18H15ClF3N3O4 and a molecular weight of 429.78 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
PubChem CID75063403
Molecular FormulaC18H15ClF3N3O4
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC Name3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N3O4.ClH/c19-18(20,21)11-5-6-14(16(8-11)24(27)28)23-15(17(25)26)7-10-9-22-13-4-2-1-3-12(10)13;/h1-6,8-9,15,22-23H,7H2,(H,25,26);1H
InChIKeyULEOXHICAFQKGJ-UHFFFAOYSA-N
XLogP4.62
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
2-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
CID 84549618
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride?
The IUPAC name of 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride (CID 75063403) is 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride is Cl.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride?
The InChIKey is ULEOXHICAFQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4.ClH/c19-18(20,21)11-5-6-14(16(8-11)24(27)28)23-15(17(25)26)7-10-9-22-13-4-2-1-3-12(10)13;/h1-6,8-9,15,22-23H,7H2,(H,25,26);1H.
What are the key properties of 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride?
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride has a molecular weight of 429.78 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride is sourced from PubChem (CID 75063403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).