N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine

C31H37N5O2S — CID 134130269

IUPACN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)C4)CC3)cccc21
InChIInChI=1S/C31H37N5O2S/c37-39(38,28-10-5-2-6-11-28)36-18-15-29-30(12-7-13-31(29)36)35-22-20-33(21-23-35)19-16-32-27-14-17-34(25-27)24-26-8-3-1-4-9-26/h1-13,15,18,27,32H,14,16-17,19-25H2
InChIKeyINJXDTSZGYICFA-UHFFFAOYSA-N
MW543.74 g/mol
LogP3.86
Rot. Bonds9

About N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine

N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine (PubChem CID 134130269) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine
PubChem CID134130269
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC NameN-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)C4)CC3)cccc21
InChIInChI=1S/C31H37N5O2S/c37-39(38,28-10-5-2-6-11-28)36-18-15-29-30(12-7-13-31(29)36)35-22-20-33(21-23-35)19-16-32-27-14-17-34(25-27)24-26-8-3-1-4-9-26/h1-13,15,18,27,32H,14,16-17,19-25H2
InChIKeyINJXDTSZGYICFA-UHFFFAOYSA-N
XLogP3.86
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine?
The IUPAC name of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine (CID 134130269) is N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine.
What is the SMILES notation for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine?
The canonical SMILES for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCNC4CCN(Cc5ccccc5)C4)CC3)cccc21.
What is the InChIKey of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine?
The InChIKey is INJXDTSZGYICFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S/c37-39(38,28-10-5-2-6-11-28)36-18-15-29-30(12-7-13-31(29)36)35-22-20-33(21-23-35)19-16-32-27-14-17-34(25-27)24-26-8-3-1-4-9-26/h1-13,15,18,27,32H,14,16-17,19-25H2.
What are the key properties of N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine?
N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine has a molecular weight of 543.74 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1-benzylpyrrolidin-3-amine is sourced from PubChem (CID 134130269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).