(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone

C21H19ClN2O3S — CID 118734428

IUPAC(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)c1ccccc1CS2(=O)=O
InChIInChI=1S/C21H19ClN2O3S/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-28(21,26)27/h1-6,11-12,23H,7-10,13H2
InChIKeyJAIAOPCFCPAFFJ-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.88
Rot. Bonds1

About (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone

(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone (PubChem CID 118734428) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
PubChem CID118734428
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone
SMILESO=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)c1ccccc1CS2(=O)=O
InChIInChI=1S/C21H19ClN2O3S/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-28(21,26)27/h1-6,11-12,23H,7-10,13H2
InChIKeyJAIAOPCFCPAFFJ-UHFFFAOYSA-N
XLogP3.88
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}-1H-indole-3-carboxamide
CID 11272051
N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl}-1H-indole-3-carboxamide
CID 11465667
N-{7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1H-indole-3-carboxamide
CID 11465956
N-{5-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl}-1H-indole-3-carboxamide
CID 11669798
6-chloro-N,N-dimethyl-3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indole-1-carboxamide
CID 10070431
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
CID 506215
cis-3-chloro-N-(2-((4-(2-oxopyridin-1(2H)-yl)phenylsulfonyl)methyl)cyclohexyl)-1H-indole-6-carboxamide
CID 11466604
1-[1-(6-Chloro-1H-indole-3-carbonyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 16059348
(6-Chloro-1H-indol-3-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 16063234
(6-chloro-1H-indol-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 59429617
1'-[(6-chloro-1H-indol-3-yl)carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
CID 59657691
2-(3-chloro-2-methylanilino)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 141755655

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone (CID 118734428) is (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone is O=C(c1c[nH]c2cc(Cl)ccc12)N1CCC2(CC1)c1ccccc1CS2(=O)=O.
What is the InChIKey of (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone?
The InChIKey is JAIAOPCFCPAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-15-5-6-16-17(12-23-19(16)11-15)20(25)24-9-7-21(8-10-24)18-4-2-1-3-14(18)13-28(21,26)27/h1-6,11-12,23H,7-10,13H2.
What are the key properties of (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone?
(6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone has a molecular weight of 414.91 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-indol-3-yl)-(2,2-dioxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 118734428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).