3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol

C22H16N4O — CID 86766680

IUPAC3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol
SMILESOc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C22H16N4O/c27-16-4-1-3-14(11-16)15-7-8-19-17(12-15)21(9-10-23-19)25-20-5-2-6-22-18(20)13-24-26-22/h1-13,27H,(H,23,25)(H,24,26)
InChIKeyPWYKRPPSSMIWFD-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.23
Rot. Bonds3

About 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol

3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol (PubChem CID 86766680) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol
PubChem CID86766680
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol
SMILESOc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C22H16N4O/c27-16-4-1-3-14(11-16)15-7-8-19-17(12-15)21(9-10-23-19)25-20-5-2-6-22-18(20)13-24-26-22/h1-13,27H,(H,23,25)(H,24,26)
InChIKeyPWYKRPPSSMIWFD-UHFFFAOYSA-N
XLogP5.23
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol?
The IUPAC name of 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol (CID 86766680) is 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol.
What is the SMILES notation for 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol?
The canonical SMILES for 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol is Oc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol?
The InChIKey is PWYKRPPSSMIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c27-16-4-1-3-14(11-16)15-7-8-19-17(12-15)21(9-10-23-19)25-20-5-2-6-22-18(20)13-24-26-22/h1-13,27H,(H,23,25)(H,24,26).
What are the key properties of 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol?
3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol has a molecular weight of 352.40 g/mol, XLogP of 5.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indazol-4-ylamino)quinolin-6-yl]phenol is sourced from PubChem (CID 86766680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).