[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C26H29N3O5 — CID 25349949

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O5/c1-15-11-16(2)14-28(13-15)22-10-9-19(12-23(22)29(32)33)26(31)34-18(4)25(30)24-17(3)27-21-8-6-5-7-20(21)24/h5-10,12,15-16,18,27H,11,13-14H2,1-4H3/t15-,16-,18+/m1/s1
InChIKeyKNWXHOQDXDCSDW-NUJGCVRESA-N
MW463.53 g/mol
LogP5.30
Rot. Bonds6

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 25349949) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID25349949
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O5/c1-15-11-16(2)14-28(13-15)22-10-9-19(12-23(22)29(32)33)26(31)34-18(4)25(30)24-17(3)27-21-8-6-5-7-20(21)24/h5-10,12,15-16,18,27H,11,13-14H2,1-4H3/t15-,16-,18+/m1/s1
InChIKeyKNWXHOQDXDCSDW-NUJGCVRESA-N
XLogP5.30
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.30
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'}

Analyze [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7767983
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381980
[(2R)-3-oxobutan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98700552
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30825015
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 43039309
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 4070021
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55385496
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417297
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753851
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204266
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818423

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 25349949) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is KNWXHOQDXDCSDW-NUJGCVRESA-N. The full InChI is InChI=1S/C26H29N3O5/c1-15-11-16(2)14-28(13-15)22-10-9-19(12-23(22)29(32)33)26(31)34-18(4)25(30)24-17(3)27-21-8-6-5-7-20(21)24/h5-10,12,15-16,18,27H,11,13-14H2,1-4H3/t15-,16-,18+/m1/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 463.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 25349949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).