2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid

C24H17N3O6 — CID 69450606

IUPAC2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid
SMILESO=C1NCc2c([N+](=O)[O-])ccc(-c3cc4cc(OCc5ccccc5)ccc4n3C(=O)O)c21
InChIInChI=1S/C24H17N3O6/c28-23-22-17(7-9-20(27(31)32)18(22)12-25-23)21-11-15-10-16(6-8-19(15)26(21)24(29)30)33-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,25,28)(H,29,30)
InChIKeyUNOHXMZHWFKKDW-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.57
Rot. Bonds5

About 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid

2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid (PubChem CID 69450606) has the molecular formula C24H17N3O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid
PubChem CID69450606
Molecular FormulaC24H17N3O6
Molecular Weight443.42 g/mol
Exact Mass443.11
IUPAC Name2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid
SMILESO=C1NCc2c([N+](=O)[O-])ccc(-c3cc4cc(OCc5ccccc5)ccc4n3C(=O)O)c21
InChIInChI=1S/C24H17N3O6/c28-23-22-17(7-9-20(27(31)32)18(22)12-25-23)21-11-15-10-16(6-8-19(15)26(21)24(29)30)33-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,25,28)(H,29,30)
InChIKeyUNOHXMZHWFKKDW-UHFFFAOYSA-N
XLogP4.57
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.57
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-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
tert-butyl 2-[7-chloro-3-oxo-6-(pyridin-4-ylmethoxy)-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 69292438
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
2-phenylmethoxy-7,8-dihydro-6H-pyrido[1,2-a]indol-9-one
CID 67250148
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
tert-butyl 2-(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(prop-2-ynylamino)methyl]indole-1-carboxylate
CID 86628229

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid?
The IUPAC name of 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid (CID 69450606) is 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid.
What is the SMILES notation for 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid?
The canonical SMILES for 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid is O=C1NCc2c([N+](=O)[O-])ccc(-c3cc4cc(OCc5ccccc5)ccc4n3C(=O)O)c21.
What is the InChIKey of 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid?
The InChIKey is UNOHXMZHWFKKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O6/c28-23-22-17(7-9-20(27(31)32)18(22)12-25-23)21-11-15-10-16(6-8-19(15)26(21)24(29)30)33-13-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,25,28)(H,29,30).
What are the key properties of 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid?
2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid has a molecular weight of 443.42 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-3-oxo-1,2-dihydroisoindol-4-yl)-5-phenylmethoxyindole-1-carboxylic acid is sourced from PubChem (CID 69450606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).