[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C28H25N3O5 — CID 4551307

IUPAC[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-29-22-12-6-5-11-21(22)26(27(29)19-9-3-2-4-10-19)25(32)18-36-28(33)20-13-14-23(24(17-20)31(34)35)30-15-7-8-16-30/h2-6,9-14,17H,7-8,15-16,18H2,1H3
InChIKeySFIQUTZETRCDRV-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.39
Rot. Bonds7

About [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 4551307) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID4551307
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESCn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C28H25N3O5/c1-29-22-12-6-5-11-21(22)26(27(29)19-9-3-2-4-10-19)25(32)18-36-28(33)20-13-14-23(24(17-20)31(34)35)30-15-7-8-16-30/h2-6,9-14,17H,7-8,15-16,18H2,1H3
InChIKeySFIQUTZETRCDRV-UHFFFAOYSA-N
XLogP5.39
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4519274
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857953
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914

Frequently Asked Questions

What is the IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 4551307) is [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is SFIQUTZETRCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-29-22-12-6-5-11-21(22)26(27(29)19-9-3-2-4-10-19)25(32)18-36-28(33)20-13-14-23(24(17-20)31(34)35)30-15-7-8-16-30/h2-6,9-14,17H,7-8,15-16,18H2,1H3.
What are the key properties of [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 483.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 4551307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).