[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone

C25H30N2O4S — CID 41022438

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C25H30N2O4S/c1-31-24-11-10-21(32(29,30)27-15-13-19-7-4-5-9-23(19)27)16-22(24)25(28)26-14-12-18-6-2-3-8-20(18)17-26/h4-5,7,9-11,16,18,20H,2-3,6,8,12-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyJCXVGXJKAOUUHC-ICSRJNTNSA-N
MW454.59 g/mol
LogP4.10
Rot. Bonds4

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone (PubChem CID 41022438) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
PubChem CID41022438
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C25H30N2O4S/c1-31-24-11-10-21(32(29,30)27-15-13-19-7-4-5-9-23(19)27)16-22(24)25(28)26-14-12-18-6-2-3-8-20(18)17-26/h4-5,7,9-11,16,18,20H,2-3,6,8,12-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyJCXVGXJKAOUUHC-ICSRJNTNSA-N
XLogP4.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone with MolForge

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone
CID 41022439
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 55334797
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoic acid
CID 832238
N-cyclopentyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9214483
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
5-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 5094355
N-(2-amino-2-oxoethyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 9295743
(4-acetylphenyl) 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 2710037
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280
[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24685279

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone (CID 41022438) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone is COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone?
The InChIKey is JCXVGXJKAOUUHC-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-31-24-11-10-21(32(29,30)27-15-13-19-7-4-5-9-23(19)27)16-22(24)25(28)26-14-12-18-6-2-3-8-20(18)17-26/h4-5,7,9-11,16,18,20H,2-3,6,8,12-15,17H2,1H3/t18-,20-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone has a molecular weight of 454.59 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxyphenyl]methanone is sourced from PubChem (CID 41022438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).