3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol

C24H25N5O3S — CID 167277871

IUPAC3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(S(C)(=O)=O)C4)[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25N5O3S/c1-3-15-11-18(30)7-9-19(15)16-6-8-20-21(12-16)27-28-23(20)24-25-13-22(26-24)17-5-4-10-29(14-17)33(2,31)32/h5-9,11-13,30H,3-4,10,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVVAIKIOEDJZPEK-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.94
Rot. Bonds5

About 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol

3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 167277871) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol
PubChem CID167277871
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(S(C)(=O)=O)C4)[nH]3)n[nH]c2c1
InChIInChI=1S/C24H25N5O3S/c1-3-15-11-18(30)7-9-19(15)16-6-8-20-21(12-16)27-28-23(20)24-25-13-22(26-24)17-5-4-10-29(14-17)33(2,31)32/h5-9,11-13,30H,3-4,10,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVVAIKIOEDJZPEK-UHFFFAOYSA-N
XLogP3.94
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol (CID 167277871) is 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(S(C)(=O)=O)C4)[nH]3)n[nH]c2c1.
What is the InChIKey of 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol?
The InChIKey is VVAIKIOEDJZPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-3-15-11-18(30)7-9-19(15)16-6-8-20-21(12-16)27-28-23(20)24-25-13-22(26-24)17-5-4-10-29(14-17)33(2,31)32/h5-9,11-13,30H,3-4,10,14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol?
3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 463.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-1H-imidazol-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 167277871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).