5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one

C20H20N2O3S — CID 46281870

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc21
InChIInChI=1S/C20H20N2O3S/c1-13(2)19-17-11-16(7-8-18(17)21-20(19)23)26(24,25)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyNGLATMLLSLSGJK-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.18
Rot. Bonds2

About 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one (PubChem CID 46281870) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one
PubChem CID46281870
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc21
InChIInChI=1S/C20H20N2O3S/c1-13(2)19-17-11-16(7-8-18(17)21-20(19)23)26(24,25)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyNGLATMLLSLSGJK-UHFFFAOYSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
CID 50759901
5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
CID 46281865
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 53007414
3-cyclopentylidene-5-piperidin-1-ylsulfonyl-1H-indol-2-one
CID 50760016
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one (CID 46281870) is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one is CC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc21.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one?
The InChIKey is NGLATMLLSLSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13(2)19-17-11-16(7-8-18(17)21-20(19)23)26(24,25)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11H,9-10,12H2,1-2H3,(H,21,23).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one has a molecular weight of 368.46 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one is sourced from PubChem (CID 46281870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).