ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate

C26H30N2O5S — CID 30558942

IUPACethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)CC1
InChIInChI=1S/C26H30N2O5S/c1-3-33-26(30)20-12-14-27(15-13-20)25(29)17-28-16-24(22-10-6-7-11-23(22)28)34(31,32)18-21-9-5-4-8-19(21)2/h4-11,16,20H,3,12-15,17-18H2,1-2H3
InChIKeyBIEIJAZQXBCKOR-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.73
Rot. Bonds7

About ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 30558942) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID30558942
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)CC1
InChIInChI=1S/C26H30N2O5S/c1-3-33-26(30)20-12-14-27(15-13-20)25(29)17-28-16-24(22-10-6-7-11-23(22)28)34(31,32)18-21-9-5-4-8-19(21)2/h4-11,16,20H,3,12-15,17-18H2,1-2H3
InChIKeyBIEIJAZQXBCKOR-UHFFFAOYSA-N
XLogP3.73
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate 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

methyl 1-[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
CID 30559699
1-(2-ethylpiperidin-1-yl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 43958360
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30558994
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
1-(4-benzylpiperidin-1-yl)-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]ethanone
CID 30559357
N,N-diethyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563455
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-(benzenesulfonyl)indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935305
N-(2-methylcyclohexyl)-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 43958367
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
CID 18563458

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate (CID 30558942) is ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2cc(S(=O)(=O)Cc3ccccc3C)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is BIEIJAZQXBCKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-3-33-26(30)20-12-14-27(15-13-20)25(29)17-28-16-24(22-10-6-7-11-23(22)28)34(31,32)18-21-9-5-4-8-19(21)2/h4-11,16,20H,3,12-15,17-18H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 30558942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).