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

C27H31N5O2S — CID 118626042

IUPAC4-[(2S)-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-/m0/s1
InChIKeyMKNLGRDWBBCEHS-QFIPXVFZSA-N
MW489.65 g/mol
LogP4.08
Rot. Bonds6

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

4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (PubChem CID 118626042) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
PubChem CID118626042
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name4-[(2S)-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-/m0/s1
InChIKeyMKNLGRDWBBCEHS-QFIPXVFZSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline (CID 118626042) is 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 4-[(2S)-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-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
The InChIKey is MKNLGRDWBBCEHS-QFIPXVFZSA-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-/m0/s1.
What are the key properties of 4-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline?
4-[(2S)-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-[(2S)-2-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 118626042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).