4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine

C25H22Cl2N6O2 — CID 137133139

IUPAC4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-14(23-18(26)12-28-13-19(23)27)35-16-3-5-20-17(11-16)24(32-31-20)25-29-21-4-2-15(10-22(21)30-25)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,29,30)(H,31,32)
InChIKeyGPPKLMYVHZCXOC-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.78
Rot. Bonds5

About 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine

4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine (PubChem CID 137133139) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine
PubChem CID137133139
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-14(23-18(26)12-28-13-19(23)27)35-16-3-5-20-17(11-16)24(32-31-20)25-29-21-4-2-15(10-22(21)30-25)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,29,30)(H,31,32)
InChIKeyGPPKLMYVHZCXOC-UHFFFAOYSA-N
XLogP5.78
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine (CID 137133139) is 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine is CC(Oc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
The InChIKey is GPPKLMYVHZCXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-14(23-18(26)12-28-13-19(23)27)35-16-3-5-20-17(11-16)24(32-31-20)25-29-21-4-2-15(10-22(21)30-25)33-6-8-34-9-7-33/h2-5,10-14H,6-9H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine?
4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine has a molecular weight of 509.40 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine is sourced from PubChem (CID 137133139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).