2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H21N3O3S — CID 110644283

IUPAC2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H21N3O3S/c1-21-27(25,26)17-7-6-14-8-9-23(13-16(14)10-17)20(24)11-15-12-22-19-5-3-2-4-18(15)19/h2-7,10,12,21-22H,8-9,11,13H2,1H3
InChIKeyOBDYHGASNDXHME-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.20
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644283) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644283
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIInChI=1S/C20H21N3O3S/c1-21-27(25,26)17-7-6-14-8-9-23(13-16(14)10-17)20(24)11-15-12-22-19-5-3-2-4-18(15)19/h2-7,10,12,21-22H,8-9,11,13H2,1H3
InChIKeyOBDYHGASNDXHME-UHFFFAOYSA-N
XLogP2.20
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1H-indol-3-yl)ethanone
CID 28707231
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
1-[2-(1H-indol-3-yl)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26769527
1-[3-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl]-2-(1H-indol-3-yl)ethanone
CID 56778396
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461
3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 17424227
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 110286554
1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 78820847

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644283) is 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ccccc13)CC2.
What is the InChIKey of 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is OBDYHGASNDXHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-21-27(25,26)17-7-6-14-8-9-23(13-16(14)10-17)20(24)11-15-12-22-19-5-3-2-4-18(15)19/h2-7,10,12,21-22H,8-9,11,13H2,1H3.
What are the key properties of 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).