(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

C19H26BrN5O3S — CID 154807142

IUPAC(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3c(Br)c4ccccc4n3C)CC2)CC1
InChIInChI=1S/C19H26BrN5O3S/c1-21-7-11-24(12-8-21)29(27,28)25-13-9-23(10-14-25)19(26)18-17(20)15-5-3-4-6-16(15)22(18)2/h3-6H,7-14H2,1-2H3
InChIKeyQVCOIJCVSYFCQS-UHFFFAOYSA-N
MW484.42 g/mol
LogP1.19
Rot. Bonds3

About (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone

(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 154807142) has the molecular formula C19H26BrN5O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID154807142
Molecular FormulaC19H26BrN5O3S
Molecular Weight484.42 g/mol
Exact Mass483.09
IUPAC Name(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
SMILESCN1CCN(S(=O)(=O)N2CCN(C(=O)c3c(Br)c4ccccc4n3C)CC2)CC1
InChIInChI=1S/C19H26BrN5O3S/c1-21-7-11-24(12-8-21)29(27,28)25-13-9-23(10-14-25)19(26)18-17(20)15-5-3-4-6-16(15)22(18)2/h3-6H,7-14H2,1-2H3
InChIKeyQVCOIJCVSYFCQS-UHFFFAOYSA-N
XLogP1.19
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone (CID 154807142) is (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is CN1CCN(S(=O)(=O)N2CCN(C(=O)c3c(Br)c4ccccc4n3C)CC2)CC1.
What is the InChIKey of (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QVCOIJCVSYFCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O3S/c1-21-7-11-24(12-8-21)29(27,28)25-13-9-23(10-14-25)19(26)18-17(20)15-5-3-4-6-16(15)22(18)2/h3-6H,7-14H2,1-2H3.
What are the key properties of (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone?
(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 484.42 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 154807142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).