methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate

C26H29N3O4S — CID 25333476

IUPACmethyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H29N3O4S/c1-33-26(30)22-17-20(34(31,32)29-13-5-2-6-14-29)9-10-25(22)28-15-11-19(12-16-28)23-18-27-24-8-4-3-7-21(23)24/h3-4,7-11,17-18,27H,2,5-6,12-16H2,1H3
InChIKeyAOYWWWDZJOWCBF-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.42
Rot. Bonds5

About methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate

methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 25333476) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate
PubChem CID25333476
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namemethyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C26H29N3O4S/c1-33-26(30)22-17-20(34(31,32)29-13-5-2-6-14-29)9-10-25(22)28-15-11-19(12-16-28)23-18-27-24-8-4-3-7-21(23)24/h3-4,7-11,17-18,27H,2,5-6,12-16H2,1H3
InChIKeyAOYWWWDZJOWCBF-UHFFFAOYSA-N
XLogP4.42
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-tert-butylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086699
3-[1-(2,4-dimethylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 113086680
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indole-3-carboxamide
CID 17457202
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 113086670
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
N-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 55678155
3-[1-[2-(difluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-6-fluoro-1H-indole
CID 133297500
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-oxobutanamide
CID 46277472
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate (CID 25333476) is methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is AOYWWWDZJOWCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-33-26(30)22-17-20(34(31,32)29-13-5-2-6-14-29)9-10-25(22)28-15-11-19(12-16-28)23-18-27-24-8-4-3-7-21(23)24/h3-4,7-11,17-18,27H,2,5-6,12-16H2,1H3.
What are the key properties of methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate?
methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 479.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 25333476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).