[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C25H27N3O5 — CID 3395390

IUPAC[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCN1C(=CC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H27N3O5/c1-25(2)19-8-4-5-9-20(19)26(3)23(25)15-18(29)16-33-24(30)17-10-11-21(22(14-17)28(31)32)27-12-6-7-13-27/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3
InChIKeyZEDVCFMIUWKRAF-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.23
Rot. Bonds6

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 3395390) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID3395390
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCN1C(=CC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)(C)c2ccccc21
InChIInChI=1S/C25H27N3O5/c1-25(2)19-8-4-5-9-20(19)26(3)23(25)15-18(29)16-33-24(30)17-10-11-21(22(14-17)28(31)32)27-12-6-7-13-27/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3
InChIKeyZEDVCFMIUWKRAF-UHFFFAOYSA-N
XLogP4.23
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-methyl-3-nitrobenzoate
CID 3900692
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 3626655
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 4002528
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
CID 36508640
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[2-(3-methylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857871
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 3395390) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is CN1C(=CC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)(C)c2ccccc21.
What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is ZEDVCFMIUWKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2)19-8-4-5-9-20(19)26(3)23(25)15-18(29)16-33-24(30)17-10-11-21(22(14-17)28(31)32)27-12-6-7-13-27/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3.
What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 449.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 3395390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).