2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid

C17H14N4O5 — CID 59754372

IUPAC2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid
SMILESO=C(O)CN1C=C(c2nc3ccc([N+](=O)[O-])cc3n2O)C2C=CC=CC21
InChIInChI=1S/C17H14N4O5/c22-16(23)9-19-8-12(11-3-1-2-4-14(11)19)17-18-13-6-5-10(21(25)26)7-15(13)20(17)24/h1-8,11,14,24H,9H2,(H,22,23)
InChIKeyXNERMHANVFOBSK-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.03
Rot. Bonds4

About 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid

2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid (PubChem CID 59754372) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid
PubChem CID59754372
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid
SMILESO=C(O)CN1C=C(c2nc3ccc([N+](=O)[O-])cc3n2O)C2C=CC=CC21
InChIInChI=1S/C17H14N4O5/c22-16(23)9-19-8-12(11-3-1-2-4-14(11)19)17-18-13-6-5-10(21(25)26)7-15(13)20(17)24/h1-8,11,14,24H,9H2,(H,22,23)
InChIKeyXNERMHANVFOBSK-UHFFFAOYSA-N
XLogP2.03
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid (CID 59754372) is 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid is O=C(O)CN1C=C(c2nc3ccc([N+](=O)[O-])cc3n2O)C2C=CC=CC21.
What is the InChIKey of 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid?
The InChIKey is XNERMHANVFOBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-16(23)9-19-8-12(11-3-1-2-4-14(11)19)17-18-13-6-5-10(21(25)26)7-15(13)20(17)24/h1-8,11,14,24H,9H2,(H,22,23).
What are the key properties of 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid?
2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxy-6-nitrobenzimidazol-2-yl)-3a,7a-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 59754372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).