N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide

C21H23N3O3S — CID 110286554

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O3S/c1-28(26,27)23-20(12-17-13-22-19-9-5-4-8-18(17)19)21(25)24-11-10-15-6-2-3-7-16(15)14-24/h2-9,13,20,22-23H,10-12,14H2,1H3/t20-/m0/s1
InChIKeyUWSIWKGLLJOYSS-FQEVSTJZSA-N
MW397.50 g/mol
LogP2.21
Rot. Bonds5

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 110286554) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
PubChem CID110286554
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O3S/c1-28(26,27)23-20(12-17-13-22-19-9-5-4-8-18(17)19)21(25)24-11-10-15-6-2-3-7-16(15)14-24/h2-9,13,20,22-23H,10-12,14H2,1H3/t20-/m0/s1
InChIKeyUWSIWKGLLJOYSS-FQEVSTJZSA-N
XLogP2.21
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 75098577
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519559
N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide
CID 69282750
N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-propylpropanediamide
CID 69284196
2-amino-N-[3-(1H-indol-3-yl)-1-[7-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222229
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]butane-1-sulfonamide
CID 110286463
N-[(2S)-3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]butane-1-sulfonamide
CID 110286518
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]propanamide
CID 110286579
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide (CID 110286554) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is UWSIWKGLLJOYSS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-28(26,27)23-20(12-17-13-22-19-9-5-4-8-18(17)19)21(25)24-11-10-15-6-2-3-7-16(15)14-24/h2-9,13,20,22-23H,10-12,14H2,1H3/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 110286554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).