formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole

C24H30N4O5S — CID 68740770

IUPACformic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCOC1CCN(c2ccccc2S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)C1.O=CO
InChIInChI=1S/C23H28N4O3S.CH2O2/c1-30-18-9-13-26(17-18)22-5-2-3-8-23(22)31(28,29)27-14-10-19-20(6-4-7-21(19)27)25-15-11-24-12-16-25;2-1-3/h2-8,10,14,18,24H,9,11-13,15-17H2,1H3;1H,(H,2,3)
InChIKeyBWTOLLQGOJSRMR-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.21
Rot. Bonds5

About formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole

formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole (PubChem CID 68740770) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Nameformic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole
PubChem CID68740770
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Nameformic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCOC1CCN(c2ccccc2S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)C1.O=CO
InChIInChI=1S/C23H28N4O3S.CH2O2/c1-30-18-9-13-26(17-18)22-5-2-3-8-23(22)31(28,29)27-14-10-19-20(6-4-7-21(19)27)25-15-11-24-12-16-25;2-1-3/h2-8,10,14,18,24H,9,11-13,15-17H2,1H3;1H,(H,2,3)
InChIKeyBWTOLLQGOJSRMR-UHFFFAOYSA-N
XLogP2.21
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole
CID 10154392
N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine
CID 134130269
2-[4-[1-(Benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl 4-aminobutanoate;dihydrochloride
CID 172447434
2-[4-[1-(Benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethanol
CID 172451412
1-(Benzenesulfonyl)-3-(4-methylpiperazin-4-ium-1-yl)indole;2-hydroxy-2-oxoacetate
CID 139204705
N,N-dimethyl-3-(4-piperazin-1-ylindol-1-yl)sulfonylbenzenesulfonamide
CID 10114703
1-(Benzenesulfonyl)-4-(3,5-dimethylpiperazin-1-yl)indole
CID 10272679
N-(1-Benzenesulfonyl-1H-indol-4-yl)-2-(2-hydroxy-ethylamino)-acetamide
CID 11474245
1-(Benzenesulfonyl)-4-(2,5-dimethylpiperazin-1-yl)indole
CID 22015385
1-(Benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole
CID 22015409
1-(benzenesulfonyl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]indole
CID 23546842
1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 25118556

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole (CID 68740770) is formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole is COC1CCN(c2ccccc2S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)C1.O=CO.
What is the InChIKey of formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole?
The InChIKey is BWTOLLQGOJSRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.CH2O2/c1-30-18-9-13-26(17-18)22-5-2-3-8-23(22)31(28,29)27-14-10-19-20(6-4-7-21(19)27)25-15-11-24-12-16-25;2-1-3/h2-8,10,14,18,24H,9,11-13,15-17H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole?
formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole has a molecular weight of 486.59 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[2-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 68740770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).