3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole

C24H31N5O3S — CID 25130686

IUPAC3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole
SMILESCCc1nn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cc(N3CCNCC3)ccc12
InChIInChI=1S/C24H31N5O3S/c1-3-23-22-8-7-19(27-13-10-25-11-14-27)16-24(22)29(26-23)33(30,31)21-6-4-5-18(15-21)28-12-9-20(17-28)32-2/h4-8,15-16,20,25H,3,9-14,17H2,1-2H3/t20-/m0/s1
InChIKeyJTTZZROAYPUWGA-FQEVSTJZSA-N
MW469.61 g/mol
LogP2.47
Rot. Bonds6

About 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole

3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole (PubChem CID 25130686) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole.

Molecular Properties

Compound Name3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole
PubChem CID25130686
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole
SMILESCCc1nn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cc(N3CCNCC3)ccc12
InChIInChI=1S/C24H31N5O3S/c1-3-23-22-8-7-19(27-13-10-25-11-14-27)16-24(22)29(26-23)33(30,31)21-6-4-5-18(15-21)28-12-9-20(17-28)32-2/h4-8,15-16,20,25H,3,9-14,17H2,1-2H3/t20-/m0/s1
InChIKeyJTTZZROAYPUWGA-FQEVSTJZSA-N
XLogP2.47
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 25118559
3-ethyl-6-piperazin-1-yl-1-pyridin-3-ylsulfonylindazole;formic acid
CID 160703088
1-cyclopentyl-3-ethyl-6-piperazin-1-ylindazole
CID 23627510
3-ethyl-1-phenyl-6-(3-piperazin-1-ylpyrrolidin-1-yl)indazole
CID 58483601
formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
CID 157386126
3-ethyl-1-phenyl-6-(4-piperazin-1-ylpiperidin-1-yl)indazole;hydrochloride
CID 67448706
lithium 3-(3-methoxypyrrolidin-1-yl)benzenesulfinate
CID 68542056
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878
3-piperazin-1-ylbenzenesulfonyl fluoride;hydrochloride
CID 166000810
1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25192016
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole?
The IUPAC name of 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole (CID 25130686) is 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole.
What is the SMILES notation for 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole?
The canonical SMILES for 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole is CCc1nn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cc(N3CCNCC3)ccc12.
What is the InChIKey of 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole?
The InChIKey is JTTZZROAYPUWGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-3-23-22-8-7-19(27-13-10-25-11-14-27)16-24(22)29(26-23)33(30,31)21-6-4-5-18(15-21)28-12-9-20(17-28)32-2/h4-8,15-16,20,25H,3,9-14,17H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole?
3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole has a molecular weight of 469.61 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole is sourced from PubChem (CID 25130686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).