(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid

C17H13N5O5 — CID 14009153

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H13N5O5/c23-17(24)13(7-9-8-18-11-4-2-1-3-10(9)11)19-12-5-6-14(22(25)26)16-15(12)20-27-21-16/h1-6,8,13,18-19H,7H2,(H,23,24)/t13-/m0/s1
InChIKeyABOALKXTEYWNOF-ZDUSSCGKSA-N
MW367.32 g/mol
LogP2.72
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid (PubChem CID 14009153) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
PubChem CID14009153
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H13N5O5/c23-17(24)13(7-9-8-18-11-4-2-1-3-10(9)11)19-12-5-6-14(22(25)26)16-15(12)20-27-21-16/h1-6,8,13,18-19H,7H2,(H,23,24)/t13-/m0/s1
InChIKeyABOALKXTEYWNOF-ZDUSSCGKSA-N
XLogP2.72
TPSA147.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
3-(1H-indol-3-yl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid;hydrochloride
CID 75063403
(2S)-3-(1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 7062840
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
CID 84549618
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid (CID 14009153) is (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid?
The InChIKey is ABOALKXTEYWNOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13N5O5/c23-17(24)13(7-9-8-18-11-4-2-1-3-10(9)11)19-12-5-6-14(22(25)26)16-15(12)20-27-21-16/h1-6,8,13,18-19H,7H2,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid has a molecular weight of 367.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid is sourced from PubChem (CID 14009153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).