cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole

C30H36N4O2S — CID 174700903

IUPACcumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
SMILESC=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(c4ccccn4)CC3)c2c1.CC(C)c1ccccc1
InChIInChI=1S/C21H24N4O2S.C9H12/c1-2-13-28(26,27)18-6-7-20-19(14-18)17(15-23-20)16-24-9-11-25(12-10-24)21-5-3-4-8-22-21;1-8(2)9-6-4-3-5-7-9/h2-8,14-15,23H,1,9-13,16H2;3-8H,1-2H3
InChIKeyGEJQWYXVNTUWHN-UHFFFAOYSA-N
MW516.71 g/mol
LogP5.65
Rot. Bonds7

About cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole

cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole (PubChem CID 174700903) has the molecular formula C30H36N4O2S and a molecular weight of 516.71 g/mol. Its IUPAC name is cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Namecumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
PubChem CID174700903
Molecular FormulaC30H36N4O2S
Molecular Weight516.71 g/mol
Exact Mass516.26
IUPAC Namecumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
SMILESC=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(c4ccccn4)CC3)c2c1.CC(C)c1ccccc1
InChIInChI=1S/C21H24N4O2S.C9H12/c1-2-13-28(26,27)18-6-7-20-19(14-18)17(15-23-20)16-24-9-11-25(12-10-24)21-5-3-4-8-22-21;1-8(2)9-6-4-3-5-7-9/h2-8,14-15,23H,1,9-13,16H2;3-8H,1-2H3
InChIKeyGEJQWYXVNTUWHN-UHFFFAOYSA-N
XLogP5.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

fluorobenzene;2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylsulfonyl-1H-indole
CID 174700858
5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene
CID 174495725
5-fluoro-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1H-indole
CID 90469348
(2S)-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689655
2-(4-propan-2-ylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 78787507
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8620098
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyridin-2-ylpiperazine
CID 30982079
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
2-chloro-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 9346935
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
3-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-ethenylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 158053867
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 1150418

Frequently Asked Questions

What is the IUPAC name of cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole?
The IUPAC name of cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole (CID 174700903) is cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole.
What is the SMILES notation for cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole?
The canonical SMILES for cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole is C=CCS(=O)(=O)c1ccc2[nH]cc(CN3CCN(c4ccccn4)CC3)c2c1.CC(C)c1ccccc1.
What is the InChIKey of cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole?
The InChIKey is GEJQWYXVNTUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C9H12/c1-2-13-28(26,27)18-6-7-20-19(14-18)17(15-23-20)16-24-9-11-25(12-10-24)21-5-3-4-8-22-21;1-8(2)9-6-4-3-5-7-9/h2-8,14-15,23H,1,9-13,16H2;3-8H,1-2H3.
What are the key properties of cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole?
cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole has a molecular weight of 516.71 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 174700903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).