N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H26ClN3O3S — CID 119276622

IUPACN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C18H25N3O3S.ClH/c22-18(17-12-13-4-1-2-5-16(13)20-17)19-14-6-8-15(9-7-14)21-10-3-11-25(21,23)24;/h6-9,13,16-17,20H,1-5,10-12H2,(H,19,22);1H
InChIKeySIRNMJKENATFSZ-UHFFFAOYSA-N
MW399.94 g/mol
LogP2.51
Rot. Bonds3

About N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119276622) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119276622
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC NameN-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C18H25N3O3S.ClH/c22-18(17-12-13-4-1-2-5-16(13)20-17)19-14-6-8-15(9-7-14)21-10-3-11-25(21,23)24;/h6-9,13,16-17,20H,1-5,10-12H2,(H,19,22);1H
InChIKeySIRNMJKENATFSZ-UHFFFAOYSA-N
XLogP2.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 119276619
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862123
N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119863667
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-3-carboxamide
CID 119276641
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
CID 119262165
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284984
5-tert-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 75256916
N-[4-(phenylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307798
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119276622) is N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is SIRNMJKENATFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.ClH/c22-18(17-12-13-4-1-2-5-16(13)20-17)19-14-6-8-15(9-7-14)21-10-3-11-25(21,23)24;/h6-9,13,16-17,20H,1-5,10-12H2,(H,19,22);1H.
What are the key properties of N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 399.94 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119276622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).