[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone

C32H36Cl2N2O2 — CID 13029587

IUPAC[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
SMILESCCCCN(CCCC)CCCOc1c(Cl)cc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl
InChIInChI=1S/C32H36Cl2N2O2/c1-3-5-16-35(17-6-4-2)18-12-20-38-32-28(33)21-25(22-29(32)34)31(37)30-27(24-13-8-7-9-14-24)23-26-15-10-11-19-36(26)30/h7-11,13-15,19,21-23H,3-6,12,16-18,20H2,1-2H3
InChIKeyZZBIQRCKHFQKEX-UHFFFAOYSA-N
MW551.56 g/mol
LogP8.82
Rot. Bonds14

About [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone

[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone (PubChem CID 13029587) has the molecular formula C32H36Cl2N2O2 and a molecular weight of 551.56 g/mol. Its IUPAC name is [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone.

Molecular Properties

Compound Name[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
PubChem CID13029587
Molecular FormulaC32H36Cl2N2O2
Molecular Weight551.56 g/mol
Exact Mass550.22
IUPAC Name[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
SMILESCCCCN(CCCC)CCCOc1c(Cl)cc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl
InChIInChI=1S/C32H36Cl2N2O2/c1-3-5-16-35(17-6-4-2)18-12-20-38-32-28(33)21-25(22-29(32)34)31(37)30-27(24-13-8-7-9-14-24)23-26-15-10-11-19-36(26)30/h7-11,13-15,19,21-23H,3-6,12,16-18,20H2,1-2H3
InChIKeyZZBIQRCKHFQKEX-UHFFFAOYSA-N
XLogP8.82
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 58.82
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

[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
CID 19754424
(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069406
[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
CID 13069480
[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone
CID 13069439
[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069392
N-ethyl-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 2371420
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate
CID 2349365
(3,5-dichloro-4-hydroxyphenyl)-(2-ethylindolizin-3-yl)methanone
CID 13029405
[2-(4-chlorophenyl)indolizin-3-yl]-(3-methoxyphenyl)methanone
CID 4067347
(2-butylindolizin-3-yl)-[4-[3-(dipropylamino)propyl]phenyl]methanone
CID 16733878
N'-acetyl-2-oxo-N'-phenyl-2-(2-phenylindolizin-3-yl)acetohydrazide
CID 123824806

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The IUPAC name of [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone (CID 13029587) is [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone.
What is the SMILES notation for [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The canonical SMILES for [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone is CCCCN(CCCC)CCCOc1c(Cl)cc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1Cl.
What is the InChIKey of [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
The InChIKey is ZZBIQRCKHFQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O2/c1-3-5-16-35(17-6-4-2)18-12-20-38-32-28(33)21-25(22-29(32)34)31(37)30-27(24-13-8-7-9-14-24)23-26-15-10-11-19-36(26)30/h7-11,13-15,19,21-23H,3-6,12,16-18,20H2,1-2H3.
What are the key properties of [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone?
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone has a molecular weight of 551.56 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone is sourced from PubChem (CID 13029587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).