[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone

C28H36Cl2N2O2 — CID 13069480

IUPAC[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CC)cc3ccccn23)c(Cl)c1Cl
InChIInChI=1S/C28H36Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-11-19-34-24-14-13-23(25(29)26(24)30)28(33)27-21(6-3)20-22-12-9-10-18-32(22)27/h9-10,12-14,18,20H,4-8,11,15-17,19H2,1-3H3
InChIKeyZQYWTXJXZHMUGO-UHFFFAOYSA-N
MW503.51 g/mol
LogP7.71
Rot. Bonds14

About [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone

[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone (PubChem CID 13069480) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone.

Molecular Properties

Compound Name[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
PubChem CID13069480
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CC)cc3ccccn23)c(Cl)c1Cl
InChIInChI=1S/C28H36Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-11-19-34-24-14-13-23(25(29)26(24)30)28(33)27-21(6-3)20-22-12-9-10-18-32(22)27/h9-10,12-14,18,20H,4-8,11,15-17,19H2,1-3H3
InChIKeyZQYWTXJXZHMUGO-UHFFFAOYSA-N
XLogP7.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 57.71
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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Related Compounds

[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione
CID 140531891
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
(2-butylindolizin-3-yl)-[4-[3-(dipropylamino)propyl]phenyl]methanone
CID 16733878
[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069392
(3,5-dichloro-4-hydroxyphenyl)-(2-ethylindolizin-3-yl)methanone
CID 13029405
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069406
[4-[4-(diethylamino)butyl]phenyl]-(2-propylindolizin-3-yl)methanone;hydrochloride
CID 16733875
ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
CID 56981274
[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone
CID 13069439
(2-butylindolizin-3-yl)-[4-[3-[cyclopropylmethyl(propyl)amino]propyl]phenyl]methanone
CID 16734134

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone?
The IUPAC name of [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone (CID 13069480) is [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone.
What is the SMILES notation for [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone?
The canonical SMILES for [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CC)cc3ccccn23)c(Cl)c1Cl.
What is the InChIKey of [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone?
The InChIKey is ZQYWTXJXZHMUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-11-19-34-24-14-13-23(25(29)26(24)30)28(33)27-21(6-3)20-22-12-9-10-18-32(22)27/h9-10,12-14,18,20H,4-8,11,15-17,19H2,1-3H3.
What are the key properties of [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone?
[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone has a molecular weight of 503.51 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone is sourced from PubChem (CID 13069480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).