(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone

C32H36BrClN2O2 — CID 3052781

IUPAC(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)c(Br)c3ccccn23)cc1Cl
InChIInChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3
InChIKeyFXUPBFVDIVRFCX-UHFFFAOYSA-N
MW596.01 g/mol
LogP8.92
Rot. Bonds14

About (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone

(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone (PubChem CID 3052781) has the molecular formula C32H36BrClN2O2 and a molecular weight of 596.01 g/mol. Its IUPAC name is (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
PubChem CID3052781
Molecular FormulaC32H36BrClN2O2
Molecular Weight596.01 g/mol
Exact Mass594.16
IUPAC Name(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)c(Br)c3ccccn23)cc1Cl
InChIInChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3
InChIKeyFXUPBFVDIVRFCX-UHFFFAOYSA-N
XLogP8.92
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The IUPAC name of (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone (CID 3052781) is (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone.
What is the SMILES notation for (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The canonical SMILES for (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)c(Br)c3ccccn23)cc1Cl.
What is the InChIKey of (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The InChIKey is FXUPBFVDIVRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrClN2O2/c1-3-5-18-35(19-6-4-2)20-12-22-38-28-17-16-25(23-26(28)34)32(37)31-29(24-13-8-7-9-14-24)30(33)27-15-10-11-21-36(27)31/h7-11,13-17,21,23H,3-6,12,18-20,22H2,1-2H3.
What are the key properties of (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
(1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone has a molecular weight of 596.01 g/mol, XLogP of 8.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-phenylindolizin-3-yl)-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 3052781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).