2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate

C17H16N4O7 — CID 45049886

IUPAC2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
SMILESO.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6.H2O/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27;/h1-6,8-9,15,18-19H,7H2,(H,22,23);1H2
InChIKeyORFPGZVTWSLRQV-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.27
Rot. Bonds7

About 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate

2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate (PubChem CID 45049886) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
PubChem CID45049886
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
SMILESO.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O6.H2O/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27;/h1-6,8-9,15,18-19H,7H2,(H,22,23);1H2
InChIKeyORFPGZVTWSLRQV-UHFFFAOYSA-N
XLogP2.27
TPSA182.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-cyano-2-nitroanilino)-3-(1H-indol-3-yl)propanoic acid
CID 15251690
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
(2R)-2-(2,4-dinitroanilino)butanedioic acid
CID 15593838
2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
CID 95981821
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
CID 84549618
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate?
The IUPAC name of 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate (CID 45049886) is 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate.
What is the SMILES notation for 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate?
The canonical SMILES for 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate is O.O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate?
The InChIKey is ORFPGZVTWSLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6.H2O/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27;/h1-6,8-9,15,18-19H,7H2,(H,22,23);1H2.
What are the key properties of 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate?
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate has a molecular weight of 388.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate is sourced from PubChem (CID 45049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).