3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one

C26H28ClN5O2 — CID 20912808

IUPAC3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one
SMILESCCCn1c2ccccc2c2cnn(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c21
InChIInChI=1S/C26H28ClN5O2/c1-3-10-31-22-7-5-4-6-20(22)21-16-28-32(26(34)25(21)31)17-24(33)30-13-11-29(12-14-30)23-15-19(27)9-8-18(23)2/h4-9,15-16H,3,10-14,17H2,1-2H3
InChIKeyAZVVWMBLEOQLME-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.07
Rot. Bonds5

About 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one

3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one (PubChem CID 20912808) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one
PubChem CID20912808
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC Name3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one
SMILESCCCn1c2ccccc2c2cnn(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c21
InChIInChI=1S/C26H28ClN5O2/c1-3-10-31-22-7-5-4-6-20(22)21-16-28-32(26(34)25(21)31)17-24(33)30-13-11-29(12-14-30)23-15-19(27)9-8-18(23)2/h4-9,15-16H,3,10-14,17H2,1-2H3
InChIKeyAZVVWMBLEOQLME-UHFFFAOYSA-N
XLogP4.07
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one (CID 20912808) is 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one is CCCn1c2ccccc2c2cnn(CC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c21.
What is the InChIKey of 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one?
The InChIKey is AZVVWMBLEOQLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-3-10-31-22-7-5-4-6-20(22)21-16-28-32(26(34)25(21)31)17-24(33)30-13-11-29(12-14-30)23-15-19(27)9-8-18(23)2/h4-9,15-16H,3,10-14,17H2,1-2H3.
What are the key properties of 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one?
3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one has a molecular weight of 478.00 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5-propylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 20912808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).