2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid

C23H26N2O3S — CID 123897745

IUPAC2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid
SMILESCN1CC=C(c2cn(Cc3ccccc3)c3ccc(CCS(=O)(=O)O)cc23)CC1
InChIInChI=1S/C23H26N2O3S/c1-24-12-9-20(10-13-24)22-17-25(16-19-5-3-2-4-6-19)23-8-7-18(15-21(22)23)11-14-29(26,27)28/h2-9,15,17H,10-14,16H2,1H3,(H,26,27,28)
InChIKeyMEZCKRZMUSEBRV-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.84
Rot. Bonds6

About 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid

2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid (PubChem CID 123897745) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid
PubChem CID123897745
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid
SMILESCN1CC=C(c2cn(Cc3ccccc3)c3ccc(CCS(=O)(=O)O)cc23)CC1
InChIInChI=1S/C23H26N2O3S/c1-24-12-9-20(10-13-24)22-17-25(16-19-5-3-2-4-6-19)23-8-7-18(15-21(22)23)11-14-29(26,27)28/h2-9,15,17H,10-14,16H2,1H3,(H,26,27,28)
InChIKeyMEZCKRZMUSEBRV-UHFFFAOYSA-N
XLogP3.84
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
CID 10279089
1-[4-(1-methylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
CID 113086734
N,N-dimethyl-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylaniline
CID 24743941
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958516
1-(1-benzothiophen-3-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole
CID 24743637
1-(4-chlorophenyl)sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;hydrochloride
CID 23288080
5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(4-methylphenyl)methyl]isoindol-1-ol
CID 91142032
4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
CID 24743491
N-[1-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-6-yl]hydroxylamine
CID 89109951
6-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1-methyl-3,4-dihydroquinolin-2-one;bis(1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one)
CID 157304519
5-chloro-1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole
CID 15648963
2-[5-[(4-benzylpiperazin-1-yl)methyl]-3-phenylindol-1-yl]ethanamine
CID 129193663

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid (CID 123897745) is 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid is CN1CC=C(c2cn(Cc3ccccc3)c3ccc(CCS(=O)(=O)O)cc23)CC1.
What is the InChIKey of 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid?
The InChIKey is MEZCKRZMUSEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-24-12-9-20(10-13-24)22-17-25(16-19-5-3-2-4-6-19)23-8-7-18(15-21(22)23)11-14-29(26,27)28/h2-9,15,17H,10-14,16H2,1H3,(H,26,27,28).
What are the key properties of 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid?
2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid has a molecular weight of 410.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]ethanesulfonic acid is sourced from PubChem (CID 123897745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).