1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C28H35N3O3S — CID 60552262

IUPAC1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C28H35N3O3S/c1-21-28(25-7-3-4-8-26(25)29-21)23-15-19-30(20-16-23)27(32)14-11-22-9-12-24(13-10-22)35(33,34)31-17-5-2-6-18-31/h3-4,7-10,12-13,23,29H,2,5-6,11,14-20H2,1H3
InChIKeyBPLFAIZHHYBSKW-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.99
Rot. Bonds6

About 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 60552262) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID60552262
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1
InChIInChI=1S/C28H35N3O3S/c1-21-28(25-7-3-4-8-26(25)29-21)23-15-19-30(20-16-23)27(32)14-11-22-9-12-24(13-10-22)35(33,34)31-17-5-2-6-18-31/h3-4,7-10,12-13,23,29H,2,5-6,11,14-20H2,1H3
InChIKeyBPLFAIZHHYBSKW-UHFFFAOYSA-N
XLogP4.99
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087336
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
2-(4-methoxyphenyl)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087303
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087361
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 46684083
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55483571
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 60552262) is 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is Cc1[nH]c2ccccc2c1C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is BPLFAIZHHYBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-21-28(25-7-3-4-8-26(25)29-21)23-15-19-30(20-16-23)27(32)14-11-22-9-12-24(13-10-22)35(33,34)31-17-5-2-6-18-31/h3-4,7-10,12-13,23,29H,2,5-6,11,14-20H2,1H3.
What are the key properties of 1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 493.67 g/mol, XLogP of 4.99, 6 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]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 60552262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).