(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid

C16H13N5O6 — CID 102373747

IUPAC(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])n1
InChIInChI=1S/C16H13N5O6/c22-16(23)13(5-9-8-17-12-4-2-1-3-11(9)12)18-14-6-10(20(24)25)7-15(19-14)21(26)27/h1-4,6-8,13,17H,5H2,(H,18,19)(H,22,23)/t13-/m1/s1
InChIKeyLPWKBZZYOSFJCY-CYBMUJFWSA-N
MW371.31 g/mol
LogP2.49
Rot. Bonds7

About (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 102373747) has the molecular formula C16H13N5O6 and a molecular weight of 371.31 g/mol. Its IUPAC name is (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID102373747
Molecular FormulaC16H13N5O6
Molecular Weight371.31 g/mol
Exact Mass371.09
IUPAC Name(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])n1
InChIInChI=1S/C16H13N5O6/c22-16(23)13(5-9-8-17-12-4-2-1-3-11(9)12)18-14-6-10(20(24)25)7-15(19-14)21(26)27/h1-4,6-8,13,17H,5H2,(H,18,19)(H,22,23)/t13-/m1/s1
InChIKeyLPWKBZZYOSFJCY-CYBMUJFWSA-N
XLogP2.49
TPSA164.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.49
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-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56668521
3-(1H-indol-3-yl)-2-[4-(2-nitrophenoxy)butanoylamino]propanoic acid
CID 84549618
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
CID 45254944
2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 102373747) is (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])n1.
What is the InChIKey of (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LPWKBZZYOSFJCY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13N5O6/c22-16(23)13(5-9-8-17-12-4-2-1-3-11(9)12)18-14-6-10(20(24)25)7-15(19-14)21(26)27/h1-4,6-8,13,17H,5H2,(H,18,19)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 371.31 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 102373747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).