3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one

C27H23N5O2 — CID 162683822

IUPAC3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)cc1
InChIInChI=1S/C27H23N5O2/c1-31-25-13-18(12-17-6-9-20(34-2)10-7-17)8-11-21(25)23-15-29-32(27(33)26(23)31)16-19-4-3-5-24-22(19)14-28-30-24/h3-11,13-15H,12,16H2,1-2H3,(H,28,30)
InChIKeyMPFJTEYQGFUVRG-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.41
Rot. Bonds5

About 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one

3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one (PubChem CID 162683822) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
PubChem CID162683822
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)cc1
InChIInChI=1S/C27H23N5O2/c1-31-25-13-18(12-17-6-9-20(34-2)10-7-17)8-11-21(25)23-15-29-32(27(33)26(23)31)16-19-4-3-5-24-22(19)14-28-30-24/h3-11,13-15H,12,16H2,1-2H3,(H,28,30)
InChIKeyMPFJTEYQGFUVRG-UHFFFAOYSA-N
XLogP4.41
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one (CID 162683822) is 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one is COc1ccc(Cc2ccc3c4cnn(Cc5cccc6[nH]ncc56)c(=O)c4n(C)c3c2)cc1.
What is the InChIKey of 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is MPFJTEYQGFUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-31-25-13-18(12-17-6-9-20(34-2)10-7-17)8-11-21(25)23-15-29-32(27(33)26(23)31)16-19-4-3-5-24-22(19)14-28-30-24/h3-11,13-15H,12,16H2,1-2H3,(H,28,30).
What are the key properties of 3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one?
3-(1H-indazol-4-ylmethyl)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 449.51 g/mol, XLogP of 4.41, 5 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)-7-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 162683822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).