2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol

C28H28N4O2 — CID 135508121

IUPAC2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol
SMILESCOc1cc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O
InChIInChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
InChIKeyCDMSQHCJYCHHAF-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.08
Rot. Bonds5

About 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol

2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 135508121) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol
PubChem CID135508121
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol
SMILESCOc1cc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O
InChIInChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
InChIKeyCDMSQHCJYCHHAF-UHFFFAOYSA-N
XLogP6.08
TPSA77.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol?
The IUPAC name of 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol (CID 135508121) is 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol?
The canonical SMILES for 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol is COc1cc(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O.
What is the InChIKey of 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol?
The InChIKey is CDMSQHCJYCHHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31).
What are the key properties of 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol?
2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 452.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 135508121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).