4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile

C20H20IN3O3S — CID 129265153

IUPAC4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(I)CNCCO)ccc(C#N)c32)cc1
InChIInChI=1S/C20H20IN3O3S/c1-14-2-5-16(6-3-14)28(26,27)24-10-8-18-17(19(21)13-23-9-11-25)7-4-15(12-22)20(18)24/h2-8,10,19,23,25H,9,11,13H2,1H3
InChIKeyOYSJZNMGFLGNTA-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.12
Rot. Bonds7

About 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile

4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile (PubChem CID 129265153) has the molecular formula C20H20IN3O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile
PubChem CID129265153
Molecular FormulaC20H20IN3O3S
Molecular Weight509.37 g/mol
Exact Mass509.03
IUPAC Name4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(I)CNCCO)ccc(C#N)c32)cc1
InChIInChI=1S/C20H20IN3O3S/c1-14-2-5-16(6-3-14)28(26,27)24-10-8-18-17(19(21)13-23-9-11-25)7-4-15(12-22)20(18)24/h2-8,10,19,23,25H,9,11,13H2,1H3
InChIKeyOYSJZNMGFLGNTA-UHFFFAOYSA-N
XLogP3.12
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
CID 11269210
2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
CID 13088187
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-7-carbonitrile
CID 123933161
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
3-[1-(4-methylphenyl)sulfonylindol-4-yl]oxypropan-1-ol
CID 11725119
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
CID 158086838
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
CID 71659525
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile?
The IUPAC name of 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile (CID 129265153) is 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile?
The canonical SMILES for 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(C(I)CNCCO)ccc(C#N)c32)cc1.
What is the InChIKey of 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile?
The InChIKey is OYSJZNMGFLGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O3S/c1-14-2-5-16(6-3-14)28(26,27)24-10-8-18-17(19(21)13-23-9-11-25)7-4-15(12-22)20(18)24/h2-8,10,19,23,25H,9,11,13H2,1H3.
What are the key properties of 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile?
4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile has a molecular weight of 509.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile is sourced from PubChem (CID 129265153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).