2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H25N3O3S — CID 4802473

IUPAC2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O3S/c1-2-29(27,28)25-15-18-8-4-3-7-16(18)13-21(25)22(26)23-12-11-17-14-24-20-10-6-5-9-19(17)20/h3-10,14,21,24H,2,11-13,15H2,1H3,(H,23,26)
InChIKeyIJHUOQORMJIKJH-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.60
Rot. Bonds6

About 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4802473) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4802473
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O3S/c1-2-29(27,28)25-15-18-8-4-3-7-16(18)13-21(25)22(26)23-12-11-17-14-24-20-10-6-5-9-19(17)20/h3-10,14,21,24H,2,11-13,15H2,1H3,(H,23,26)
InChIKeyIJHUOQORMJIKJH-UHFFFAOYSA-N
XLogP2.60
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(1H-indol-3-yl)ethyl]-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41063066
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
2-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131910708
phenyl 2-[2-(1H-indol-3-yl)ethylcarbamoyl]-2,3-dihydroindole-1-carboxylate
CID 175180665
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
(2S)-1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-5-morpholin-4-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710601
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
5-bromo-N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 112528829
(2R)-1-(cyclohexanecarbonyl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 94139500

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4802473) is 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IJHUOQORMJIKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-2-29(27,28)25-15-18-8-4-3-7-16(18)13-21(25)22(26)23-12-11-17-14-24-20-10-6-5-9-19(17)20/h3-10,14,21,24H,2,11-13,15H2,1H3,(H,23,26).
What are the key properties of 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4802473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).