[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone

C30H33ClN2O2 — CID 13029490

IUPAC[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
SMILESCCCN(CCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl
InChIInChI=1S/C30H33ClN2O2/c1-3-16-32(17-4-2)18-10-20-35-28-15-14-24(21-27(28)31)30(34)29-26(23-11-6-5-7-12-23)22-25-13-8-9-19-33(25)29/h5-9,11-15,19,21-22H,3-4,10,16-18,20H2,1-2H3
InChIKeyGZCJBYWNBLCLND-UHFFFAOYSA-N
MW489.06 g/mol
LogP7.38
Rot. Bonds12

About [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone

[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone (PubChem CID 13029490) has the molecular formula C30H33ClN2O2 and a molecular weight of 489.06 g/mol. Its IUPAC name is [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
PubChem CID13029490
Molecular FormulaC30H33ClN2O2
Molecular Weight489.06 g/mol
Exact Mass488.22
IUPAC Name[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
SMILESCCCN(CCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl
InChIInChI=1S/C30H33ClN2O2/c1-3-16-32(17-4-2)18-10-20-35-28-15-14-24(21-27(28)31)30(34)29-26(23-11-6-5-7-12-23)22-25-13-8-9-19-33(25)29/h5-9,11-15,19,21-22H,3-4,10,16-18,20H2,1-2H3
InChIKeyGZCJBYWNBLCLND-UHFFFAOYSA-N
XLogP7.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 57.38
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 [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The IUPAC name of [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone (CID 13029490) is [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone.
What is the SMILES notation for [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The canonical SMILES for [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone is CCCN(CCC)CCCOc1ccc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl.
What is the InChIKey of [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The InChIKey is GZCJBYWNBLCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O2/c1-3-16-32(17-4-2)18-10-20-35-28-15-14-24(21-27(28)31)30(34)29-26(23-11-6-5-7-12-23)22-25-13-8-9-19-33(25)29/h5-9,11-15,19,21-22H,3-4,10,16-18,20H2,1-2H3.
What are the key properties of [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
[3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone has a molecular weight of 489.06 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[3-(dipropylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone is sourced from PubChem (CID 13029490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).