1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole

C32H38N6O2S — CID 158353083

IUPAC1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
SMILESCN1CCN(c2ccc3[nH]ccc3c2)CC1.CN1CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C19H21N3O2S.C13H17N3/c1-20-11-13-21(14-12-20)17-7-8-19-16(15-17)9-10-22(19)25(23,24)18-5-3-2-4-6-18;1-15-6-8-16(9-7-15)12-2-3-13-11(10-12)4-5-14-13/h2-10,15H,11-14H2,1H3;2-5,10,14H,6-9H2,1H3
InChIKeyGSOAVFQMKPQUJQ-UHFFFAOYSA-N
MW570.76 g/mol
LogP4.55
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole

1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole (PubChem CID 158353083) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
PubChem CID158353083
Molecular FormulaC32H38N6O2S
Molecular Weight570.76 g/mol
Exact Mass570.28
IUPAC Name1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
SMILESCN1CCN(c2ccc3[nH]ccc3c2)CC1.CN1CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C19H21N3O2S.C13H17N3/c1-20-11-13-21(14-12-20)17-7-8-19-16(15-17)9-10-22(19)25(23,24)18-5-3-2-4-6-18;1-15-6-8-16(9-7-15)12-2-3-13-11(10-12)4-5-14-13/h2-10,15H,11-14H2,1H3;2-5,10,14H,6-9H2,1H3
InChIKeyGSOAVFQMKPQUJQ-UHFFFAOYSA-N
XLogP4.55
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole (CID 158353083) is 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole is CN1CCN(c2ccc3[nH]ccc3c2)CC1.CN1CCN(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole?
The InChIKey is GSOAVFQMKPQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.C13H17N3/c1-20-11-13-21(14-12-20)17-7-8-19-16(15-17)9-10-22(19)25(23,24)18-5-3-2-4-6-18;1-15-6-8-16(9-7-15)12-2-3-13-11(10-12)4-5-14-13/h2-10,15H,11-14H2,1H3;2-5,10,14H,6-9H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole?
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole has a molecular weight of 570.76 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole is sourced from PubChem (CID 158353083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).