3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one

C26H22N6O — CID 170353334

IUPAC3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1
InChIInChI=1S/C26H22N6O/c1-16-5-3-7-19(29-16)11-17-9-10-20-22-14-28-32(26(33)25(22)31(2)24(20)12-17)15-18-6-4-8-23-21(18)13-27-30-23/h3-10,12-14H,11,15H2,1-2H3,(H,27,30)
InChIKeyMXSSCISAKYTLEQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.11
Rot. Bonds4

About 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one

3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one (PubChem CID 170353334) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
PubChem CID170353334
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1
InChIInChI=1S/C26H22N6O/c1-16-5-3-7-19(29-16)11-17-9-10-20-22-14-28-32(26(33)25(22)31(2)24(20)12-17)15-18-6-4-8-23-21(18)13-27-30-23/h3-10,12-14H,11,15H2,1-2H3,(H,27,30)
InChIKeyMXSSCISAKYTLEQ-UHFFFAOYSA-N
XLogP4.11
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one (CID 170353334) is 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one is Cc1cccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)n1.
What is the InChIKey of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is MXSSCISAKYTLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-16-5-3-7-19(29-16)11-17-9-10-20-22-14-28-32(26(33)25(22)31(2)24(20)12-17)15-18-6-4-8-23-21(18)13-27-30-23/h3-10,12-14H,11,15H2,1-2H3,(H,27,30).
What are the key properties of 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one?
3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 434.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-4-ylmethyl)-5-methyl-7-[(6-methyl-2-pyridinyl)methyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 170353334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).