6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one

C29H31ClN6O5S — CID 11763399

IUPAC6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
SMILESO=C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1Cc1ccc(-c2ccc(=O)n(CCN3CCOCC3)n2)cc1
InChIInChI=1S/C29H31ClN6O5S/c30-24-5-6-25-23(17-24)18-27(31-25)42(39,40)35-11-10-34(29(38)20-35)19-21-1-3-22(4-2-21)26-7-8-28(37)36(32-26)12-9-33-13-15-41-16-14-33/h1-8,17-18,31H,9-16,19-20H2
InChIKeyCLXPPJWPKIBJHT-UHFFFAOYSA-N
MW611.12 g/mol
LogP2.41
Rot. Bonds8

About 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one

6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one (PubChem CID 11763399) has the molecular formula C29H31ClN6O5S and a molecular weight of 611.12 g/mol. Its IUPAC name is 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
PubChem CID11763399
Molecular FormulaC29H31ClN6O5S
Molecular Weight611.12 g/mol
Exact Mass610.18
IUPAC Name6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
SMILESO=C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1Cc1ccc(-c2ccc(=O)n(CCN3CCOCC3)n2)cc1
InChIInChI=1S/C29H31ClN6O5S/c30-24-5-6-25-23(17-24)18-27(31-25)42(39,40)35-11-10-34(29(38)20-35)19-21-1-3-22(4-2-21)26-7-8-28(37)36(32-26)12-9-33-13-15-41-16-14-33/h1-8,17-18,31H,9-16,19-20H2
InChIKeyCLXPPJWPKIBJHT-UHFFFAOYSA-N
XLogP2.41
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.12
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one?
The IUPAC name of 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one (CID 11763399) is 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one?
The canonical SMILES for 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one is O=C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1Cc1ccc(-c2ccc(=O)n(CCN3CCOCC3)n2)cc1.
What is the InChIKey of 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one?
The InChIKey is CLXPPJWPKIBJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O5S/c30-24-5-6-25-23(17-24)18-27(31-25)42(39,40)35-11-10-34(29(38)20-35)19-21-1-3-22(4-2-21)26-7-8-28(37)36(32-26)12-9-33-13-15-41-16-14-33/h1-8,17-18,31H,9-16,19-20H2.
What are the key properties of 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one?
6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one has a molecular weight of 611.12 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]phenyl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one is sourced from PubChem (CID 11763399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).