2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

C26H27N5O3S2 — CID 20867233

IUPAC2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(C2=CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C26H27N5O3S2/c1-18-25(20-7-2-3-9-22(20)31(18)17-24(32)29-13-4-5-14-29)19-11-15-30(16-12-19)36(33,34)23-10-6-8-21-26(23)28-35-27-21/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyIPSIGYYGJMOZJM-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.05
Rot. Bonds5

About 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 20867233) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID20867233
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Name2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1c(C2=CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C26H27N5O3S2/c1-18-25(20-7-2-3-9-22(20)31(18)17-24(32)29-13-4-5-14-29)19-11-15-30(16-12-19)36(33,34)23-10-6-8-21-26(23)28-35-27-21/h2-3,6-11H,4-5,12-17H2,1H3
InChIKeyIPSIGYYGJMOZJM-UHFFFAOYSA-N
XLogP4.05
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

4-[[4-[1-[(3-methoxyphenyl)methyl]-2-methylindol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 20932559
2-[3-[1-(3,4-dimethoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone
CID 20867236
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 53027606
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856851
2-(3-acetyl-2-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 3159855
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-[1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]indole
CID 46323048
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42571069
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 53027609

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone (CID 20867233) is 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1c(C2=CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c2ccccc2n1CC(=O)N1CCCC1.
What is the InChIKey of 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IPSIGYYGJMOZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-18-25(20-7-2-3-9-22(20)31(18)17-24(32)29-13-4-5-14-29)19-11-15-30(16-12-19)36(33,34)23-10-6-8-21-26(23)28-35-27-21/h2-3,6-11H,4-5,12-17H2,1H3.
What are the key properties of 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 521.67 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-methylindol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 20867233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).