4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline

C27H31N5O2S — CID 118626101

IUPAC4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C27H31N5O2S/c33-35(34,27-20-28-19-21-5-1-2-7-23(21)27)32-13-4-6-22(32)11-14-30-15-17-31(18-16-30)26-9-3-8-25-24(26)10-12-29-25/h1-3,5,7-10,12,19-20,22,29H,4,6,11,13-18H2/t22-/m1/s1
InChIKeyMKNLGRDWBBCEHS-JOCHJYFZSA-N
MW489.65 g/mol
LogP4.08
Rot. Bonds6

About 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline

4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (PubChem CID 118626101) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
PubChem CID118626101
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
SMILESO=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C27H31N5O2S/c33-35(34,27-20-28-19-21-5-1-2-7-23(21)27)32-13-4-6-22(32)11-14-30-15-17-31(18-16-30)26-9-3-8-25-24(26)10-12-29-25/h1-3,5,7-10,12,19-20,22,29H,4,6,11,13-18H2/t22-/m1/s1
InChIKeyMKNLGRDWBBCEHS-JOCHJYFZSA-N
XLogP4.08
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline with MolForge

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Related Compounds

1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole
CID 10154392
4-pentyl-N-{2-[2-(quinolin-3-yl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825410
5-Vinyl-3-pyridinecarbonitrile, 27
CID 44251904
5-Vinyl-3-pyridinecarbonitrile, 43
CID 44473025
1-(1-Naphthylsulfonyl)-6-(octahydropyrrolo[1,2-a]pyrazine-2-yl)-1H-indole
CID 9910619
3-[1-[2-[(2R)-1-(1H-indol-6-ylsulfonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-1H-indole
CID 9934709
4-(4-Methyl-1-piperazinyl)-1-(phenylsulfonyl)-1H-indole
CID 10108884
2-{3-[4-(3-Indolyl)-1,2,3,6-tetrahydro-1-pyridyl]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 14580039
2-{2-[4-(1H-Indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646686
3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15646687
2-{3-[4-(3-Indolyl)piperidino]propyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646688
2-{2-[4-((5-Fluoro-3-indolyl)methyl)piperidino]ethyl}naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 15646689

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (CID 118626101) is 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The InChIKey is MKNLGRDWBBCEHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-35(34,27-20-28-19-21-5-1-2-7-23(21)27)32-13-4-6-22(32)11-14-30-15-17-31(18-16-30)26-9-3-8-25-24(26)10-12-29-25/h1-3,5,7-10,12,19-20,22,29H,4,6,11,13-18H2/t22-/m1/s1.
What are the key properties of 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline has a molecular weight of 489.65 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 118626101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).