7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one

C23H23ClN6O2 — CID 10288963

IUPAC7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
SMILESCN1CCN(C(=O)Cc2nn(-c3cccnc3)c(=O)c3c2c2ccc(Cl)cc2n3C)CC1
InChIInChI=1S/C23H23ClN6O2/c1-27-8-10-29(11-9-27)20(31)13-18-21-17-6-5-15(24)12-19(17)28(2)22(21)23(32)30(26-18)16-4-3-7-25-14-16/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeySHNVCMQESOSVDN-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.24
Rot. Bonds3

About 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one

7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one (PubChem CID 10288963) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
PubChem CID10288963
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
SMILESCN1CCN(C(=O)Cc2nn(-c3cccnc3)c(=O)c3c2c2ccc(Cl)cc2n3C)CC1
InChIInChI=1S/C23H23ClN6O2/c1-27-8-10-29(11-9-27)20(31)13-18-21-17-6-5-15(24)12-19(17)28(2)22(21)23(32)30(26-18)16-4-3-7-25-14-16/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeySHNVCMQESOSVDN-UHFFFAOYSA-N
XLogP2.24
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pyridin-4-ylpyridazino[4,5-b]indol-4-one
CID 10238555
methyl 2-(7-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetate;hydrochloride
CID 158867076
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077
2-[7-chloro-5-methyl-3-(6-methyl-3-pyridinyl)-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 10150899
2-(7-chloro-5-methyl-4-oxo-3-pyridin-4-ylpyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide;hydrochloride
CID 10216673
2-(8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetic acid
CID 21183740
7-chloro-5-methyl-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one
CID 141070390
2-[7-chloro-3-(4-fluorophenyl)-5-methyl-4-oxopyridazino[4,5-b]indol-1-yl]-N,N-dimethylacetamide
CID 122439517
7-chloro-5-methyl-3-phenyl-1-(4-propan-2-ylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10298474
7-chloro-3-(3,5-dichlorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 18425201
1-(bromomethyl)-8-chloro-5-methyl-3-phenylpyridazino[4,5-b]indol-4-one
CID 21183757
8-chloro-5-methyl-4-oxo-3-phenylpyridazino[4,5-b]indole-1-carboxylic acid
CID 57216606

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one (CID 10288963) is 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one is CN1CCN(C(=O)Cc2nn(-c3cccnc3)c(=O)c3c2c2ccc(Cl)cc2n3C)CC1.
What is the InChIKey of 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one?
The InChIKey is SHNVCMQESOSVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-27-8-10-29(11-9-27)20(31)13-18-21-17-6-5-15(24)12-19(17)28(2)22(21)23(32)30(26-18)16-4-3-7-25-14-16/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one?
7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one has a molecular weight of 450.93 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 10288963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).