1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

C22H23N3O3 — CID 60552261

IUPAC1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H23N3O3/c1-15-22(18-7-3-4-8-19(18)23-15)16-10-12-24(13-11-16)21(26)14-17-6-2-5-9-20(17)25(27)28/h2-9,16,23H,10-14H2,1H3
InChIKeyVJWYCAPUTIHNBY-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.33
Rot. Bonds4

About 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 60552261) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID60552261
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H23N3O3/c1-15-22(18-7-3-4-8-19(18)23-15)16-10-12-24(13-11-16)21(26)14-17-6-2-5-9-20(17)25(27)28/h2-9,16,23H,10-14H2,1H3
InChIKeyVJWYCAPUTIHNBY-UHFFFAOYSA-N
XLogP4.33
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(2-fluorophenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087318
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-quinolin-8-ylethanone
CID 86821360
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 84558827
2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328
[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 113087329
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
4-(2-methyl-1H-indol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113087330
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone (CID 60552261) is 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is Cc1[nH]c2ccccc2c1C1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is VJWYCAPUTIHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-22(18-7-3-4-8-19(18)23-15)16-10-12-24(13-11-16)21(26)14-17-6-2-5-9-20(17)25(27)28/h2-9,16,23H,10-14H2,1H3.
What are the key properties of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 377.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 60552261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).