3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid

C21H21N3O6 — CID 84549618

IUPAC3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H21N3O6/c25-20(10-5-11-30-19-9-4-3-8-18(19)24(28)29)23-17(21(26)27)12-14-13-22-16-7-2-1-6-15(14)16/h1-4,6-9,13,17,22H,5,10-12H2,(H,23,25)(H,26,27)
InChIKeyXYRZGFTXDKKYLP-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.05
Rot. Bonds10

About 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid

3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid (PubChem CID 84549618) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
PubChem CID84549618
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
SMILESO=C(CCCOc1ccccc1[N+](=O)[O-])NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C21H21N3O6/c25-20(10-5-11-30-19-9-4-3-8-18(19)24(28)29)23-17(21(26)27)12-14-13-22-16-7-2-1-6-15(14)16/h1-4,6-9,13,17,22H,5,10-12H2,(H,23,25)(H,26,27)
InChIKeyXYRZGFTXDKKYLP-UHFFFAOYSA-N
XLogP3.05
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
(2-nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 69426258
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119824
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid (CID 84549618) is 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid is O=C(CCCOc1ccccc1[N+](=O)[O-])NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid?
The InChIKey is XYRZGFTXDKKYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-20(10-5-11-30-19-9-4-3-8-18(19)24(28)29)23-17(21(26)27)12-14-13-22-16-7-2-1-6-15(14)16/h1-4,6-9,13,17,22H,5,10-12H2,(H,23,25)(H,26,27).
What are the key properties of 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid has a molecular weight of 411.41 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 84549618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).