(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate

C25H17N3O6 — CID 57206075

IUPAC(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H17N3O6/c29-23-19-3-1-2-4-20(19)24(30)27(23)12-11-16-14-26-22-10-5-15(13-21(16)22)25(31)34-18-8-6-17(7-9-18)28(32)33/h1-10,13-14,26H,11-12H2
InChIKeyCMQIOOSMPBAQSQ-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.13
Rot. Bonds6

About (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate

(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate (PubChem CID 57206075) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
PubChem CID57206075
Molecular FormulaC25H17N3O6
Molecular Weight455.43 g/mol
Exact Mass455.11
IUPAC Name(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1
InChIInChI=1S/C25H17N3O6/c29-23-19-3-1-2-4-20(19)24(30)27(23)12-11-16-14-26-22-10-5-15(13-21(16)22)25(31)34-18-8-6-17(7-9-18)28(32)33/h1-10,13-14,26H,11-12H2
InChIKeyCMQIOOSMPBAQSQ-UHFFFAOYSA-N
XLogP4.13
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
CID 645631
[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
CID 19646044
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
(4-nitrophenyl) 2-[6-[bis(2-methoxyphenyl)-phenylmethoxy]hexyl]-1,3-dioxoisoindole-5-carboxylate
CID 67806756
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 171934294
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
2-[2-(5-cyclohexyl-1H-indol-3-yl)ethyl]isoindole-1,3-dione
CID 10499546
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate (CID 57206075) is (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1.
What is the InChIKey of (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate?
The InChIKey is CMQIOOSMPBAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6/c29-23-19-3-1-2-4-20(19)24(30)27(23)12-11-16-14-26-22-10-5-15(13-21(16)22)25(31)34-18-8-6-17(7-9-18)28(32)33/h1-10,13-14,26H,11-12H2.
What are the key properties of (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate?
(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate has a molecular weight of 455.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 57206075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).