2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid

C17H19N3O6 — CID 119214999

IUPAC2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)CCOCC1
InChIInChI=1S/C17H19N3O6/c21-15(18-17(10-16(22)23)4-7-26-8-5-17)11-19-6-3-12-9-13(20(24)25)1-2-14(12)19/h1-3,6,9H,4-5,7-8,10-11H2,(H,18,21)(H,22,23)
InChIKeyAGHCJUCPMGSLNY-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.69
Rot. Bonds6

About 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119214999) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119214999
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)CCOCC1
InChIInChI=1S/C17H19N3O6/c21-15(18-17(10-16(22)23)4-7-26-8-5-17)11-19-6-3-12-9-13(20(24)25)1-2-14(12)19/h1-3,6,9H,4-5,7-8,10-11H2,(H,18,21)(H,22,23)
InChIKeyAGHCJUCPMGSLNY-UHFFFAOYSA-N
XLogP1.69
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.69
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

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
2-(5-nitroindol-1-yl)-N-(9H-xanthen-9-yl)acetamide
CID 56547425
5-[(5-nitroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43329880
2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215107
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid (CID 119214999) is 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)CCOCC1.
What is the InChIKey of 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is AGHCJUCPMGSLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c21-15(18-17(10-16(22)23)4-7-26-8-5-17)11-19-6-3-12-9-13(20(24)25)1-2-14(12)19/h1-3,6,9H,4-5,7-8,10-11H2,(H,18,21)(H,22,23).
What are the key properties of 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 361.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).