2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C14H17N3O5 — CID 122473961

IUPAC2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c(CC(N)C(=O)O)c(C)n2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-7-8(6-9(15)14(18)19)12-10(16(7)2)4-5-11(22-3)13(12)17(20)21/h4-5,9H,6,15H2,1-3H3,(H,18,19)
InChIKeyNHDQQCZHSYMWCU-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.36
Rot. Bonds5

About 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473961) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473961
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCOc1ccc2c(c(CC(N)C(=O)O)c(C)n2C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O5/c1-7-8(6-9(15)14(18)19)12-10(16(7)2)4-5-11(22-3)13(12)17(20)21/h4-5,9H,6,15H2,1-3H3,(H,18,19)
InChIKeyNHDQQCZHSYMWCU-UHFFFAOYSA-N
XLogP1.36
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
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-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473907
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
N-[2-(2-iodo-5-methoxy-1-methyl-4-nitroindol-3-yl)ethyl]acetamide
CID 10454621
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-(4-iodooxy-1,2-dimethyl-7-nitrosoindol-3-yl)propanoic acid
CID 174117223
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 122473961) is 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is COc1ccc2c(c(CC(N)C(=O)O)c(C)n2C)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is NHDQQCZHSYMWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-7-8(6-9(15)14(18)19)12-10(16(7)2)4-5-11(22-3)13(12)17(20)21/h4-5,9H,6,15H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 307.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).