ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate

C25H27N3O5 — CID 93122637

IUPACethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H27N3O5/c1-2-33-25(30)18-8-6-12-27(16-18)24(29)14-21(17-7-5-9-19(13-17)28(31)32)22-15-26-23-11-4-3-10-20(22)23/h3-5,7,9-11,13,15,18,21,26H,2,6,8,12,14,16H2,1H3/t18-,21+/m1/s1
InChIKeyXIJVUQFWXZCOKH-NQIIRXRSSA-N
MW449.51 g/mol
LogP4.40
Rot. Bonds7

About ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate (PubChem CID 93122637) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate
PubChem CID93122637
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H27N3O5/c1-2-33-25(30)18-8-6-12-27(16-18)24(29)14-21(17-7-5-9-19(13-17)28(31)32)22-15-26-23-11-4-3-10-20(22)23/h3-5,7,9-11,13,15,18,21,26H,2,6,8,12,14,16H2,1H3/t18-,21+/m1/s1
InChIKeyXIJVUQFWXZCOKH-NQIIRXRSSA-N
XLogP4.40
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-[3-(1-methylindol-3-yl)-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 24717643
(3S)-N-(3,3-diphenylpropyl)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanamide
CID 93122634
(3S)-1-(4-ethylpiperazin-1-yl)-3-(5-nitro-1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 93299605
ethyl (3S)-1-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 95377022
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
(3S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 93122166
ethyl (3R)-1-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 94117544
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-[3-(1-methylindol-3-yl)-3-thiophen-3-ylpropanoyl]piperidine-3-carboxylate
CID 42776918
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate (CID 93122637) is ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)C[C@@H](c2cccc([N+](=O)[O-])c2)c2c[nH]c3ccccc23)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate?
The InChIKey is XIJVUQFWXZCOKH-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-33-25(30)18-8-6-12-27(16-18)24(29)14-21(17-7-5-9-19(13-17)28(31)32)22-15-26-23-11-4-3-10-20(22)23/h3-5,7,9-11,13,15,18,21,26H,2,6,8,12,14,16H2,1H3/t18-,21+/m1/s1.
What are the key properties of ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-3-(1H-indol-3-yl)-3-(3-nitrophenyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93122637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).