3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol

C34H32FN5O2 — CID 118573416

IUPAC3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)cccc21
InChIInChI=1S/C34H32FN5O2/c1-22(40-31-7-4-6-30(36)32(31)33(37-40)25-17-26(35)19-28(41)18-25)29-20-27-5-2-3-12-39(27)34(29)24-10-8-23(9-11-24)21-38-13-15-42-16-14-38/h2-12,17-20,22,41H,13-16,21,36H2,1H3
InChIKeyNWCPENXOQRHFDH-UHFFFAOYSA-N
MW561.66 g/mol
LogP6.49
Rot. Bonds6

About 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol (PubChem CID 118573416) has the molecular formula C34H32FN5O2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol
PubChem CID118573416
Molecular FormulaC34H32FN5O2
Molecular Weight561.66 g/mol
Exact Mass561.25
IUPAC Name3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol
SMILESCC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)cccc21
InChIInChI=1S/C34H32FN5O2/c1-22(40-31-7-4-6-30(36)32(31)33(37-40)25-17-26(35)19-28(41)18-25)29-20-27-5-2-3-12-39(27)34(29)24-10-8-23(9-11-24)21-38-13-15-42-16-14-38/h2-12,17-20,22,41H,13-16,21,36H2,1H3
InChIKeyNWCPENXOQRHFDH-UHFFFAOYSA-N
XLogP6.49
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol (CID 118573416) is 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol is CC(c1cc2ccccn2c1-c1ccc(CN2CCOCC2)cc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)cccc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol?
The InChIKey is NWCPENXOQRHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O2/c1-22(40-31-7-4-6-30(36)32(31)33(37-40)25-17-26(35)19-28(41)18-25)29-20-27-5-2-3-12-39(27)34(29)24-10-8-23(9-11-24)21-38-13-15-42-16-14-38/h2-12,17-20,22,41H,13-16,21,36H2,1H3.
What are the key properties of 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol?
3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol has a molecular weight of 561.66 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-[4-(morpholin-4-ylmethyl)phenyl]indolizin-2-yl]ethyl]indazol-3-yl]-5-fluorophenol is sourced from PubChem (CID 118573416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).