1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one

C29H31N3O2 — CID 147537837

IUPAC1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
SMILESCc1ccccc1CC(=O)Cc1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C29H31N3O2/c1-20-5-3-4-6-23(20)19-24(33)17-21-7-12-28-27(18-21)29(31-30-28)22-8-10-25(11-9-22)34-26-13-15-32(2)16-14-26/h3-12,18,26H,13-17,19H2,1-2H3,(H,30,31)
InChIKeyFOHYGCWDQUUNSW-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.37
Rot. Bonds7

About 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one

1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one (PubChem CID 147537837) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
PubChem CID147537837
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one
SMILESCc1ccccc1CC(=O)Cc1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1
InChIInChI=1S/C29H31N3O2/c1-20-5-3-4-6-23(20)19-24(33)17-21-7-12-28-27(18-21)29(31-30-28)22-8-10-25(11-9-22)34-26-13-15-32(2)16-14-26/h3-12,18,26H,13-17,19H2,1-2H3,(H,30,31)
InChIKeyFOHYGCWDQUUNSW-UHFFFAOYSA-N
XLogP5.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?
The IUPAC name of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one (CID 147537837) is 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?
The canonical SMILES for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one is Cc1ccccc1CC(=O)Cc1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1.
What is the InChIKey of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?
The InChIKey is FOHYGCWDQUUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-5-3-4-6-23(20)19-24(33)17-21-7-12-28-27(18-21)29(31-30-28)22-8-10-25(11-9-22)34-26-13-15-32(2)16-14-26/h3-12,18,26H,13-17,19H2,1-2H3,(H,30,31).
What are the key properties of 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one?
1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]propan-2-one is sourced from PubChem (CID 147537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).