2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid

C13H16N4O4 — CID 142339103

IUPAC2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c([N+](=O)[O-])ccc(N)c2c1CC(CN)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-6-8(4-7(5-14)13(18)19)11-9(15)2-3-10(17(20)21)12(11)16-6/h2-3,7,16H,4-5,14-15H2,1H3,(H,18,19)
InChIKeyXIDLBHIVLQZOEG-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.17
Rot. Bonds5

About 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid

2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 142339103) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
PubChem CID142339103
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2c([N+](=O)[O-])ccc(N)c2c1CC(CN)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-6-8(4-7(5-14)13(18)19)11-9(15)2-3-10(17(20)21)12(11)16-6/h2-3,7,16H,4-5,14-15H2,1H3,(H,18,19)
InChIKeyXIDLBHIVLQZOEG-UHFFFAOYSA-N
XLogP1.17
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
2-(aminomethyl)-3-(4-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 153346410
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702
2-(4-amino-2,7-dimethyl-1H-indol-3-yl)ethanol
CID 67987205
2-amino-3-(7-amino-2-methyl-1H-indol-3-yl)propanoic acid
CID 122499525
4-amino-2-[(4-ethenyl-7-nitro-1H-indol-3-yl)methyl]butanoic acid
CID 134260723
3-(2-methyl-4-nitro-7-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 126584270
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
methyl 2-(3-amino-2-methyl-6-nitrophenyl)acetate
CID 171030723
2-(aminomethyl)-3-(5-methyl-2H-triazol-4-yl)propanoic acid
CID 82406730

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid (CID 142339103) is 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid is Cc1[nH]c2c([N+](=O)[O-])ccc(N)c2c1CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is XIDLBHIVLQZOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-6-8(4-7(5-14)13(18)19)11-9(15)2-3-10(17(20)21)12(11)16-6/h2-3,7,16H,4-5,14-15H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid?
2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 292.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-amino-2-methyl-7-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 142339103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).