ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate

C31H40Br2N2O4 — CID 57044380

IUPACethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate
SMILESCCCc1c(CC(=O)OCC)c2ccccn2c1C(=O)c1cc(Br)c(OCCCN(CCC)CCC)c(Br)c1
InChIInChI=1S/C31H40Br2N2O4/c1-5-12-23-24(21-28(36)38-8-4)27-13-9-10-17-35(27)29(23)30(37)22-19-25(32)31(26(33)20-22)39-18-11-16-34(14-6-2)15-7-3/h9-10,13,17,19-20H,5-8,11-12,14-16,18,21H2,1-4H3
InChIKeyHPEYNDYNVNXBND-UHFFFAOYSA-N
MW664.48 g/mol
LogP7.64
Rot. Bonds16

About ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate

ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate (PubChem CID 57044380) has the molecular formula C31H40Br2N2O4 and a molecular weight of 664.48 g/mol. Its IUPAC name is ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate
PubChem CID57044380
Molecular FormulaC31H40Br2N2O4
Molecular Weight664.48 g/mol
Exact Mass662.14
IUPAC Nameethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate
SMILESCCCc1c(CC(=O)OCC)c2ccccn2c1C(=O)c1cc(Br)c(OCCCN(CCC)CCC)c(Br)c1
InChIInChI=1S/C31H40Br2N2O4/c1-5-12-23-24(21-28(36)38-8-4)27-13-9-10-17-35(27)29(23)30(37)22-19-25(32)31(26(33)20-22)39-18-11-16-34(14-6-2)15-7-3/h9-10,13,17,19-20H,5-8,11-12,14-16,18,21H2,1-4H3
InChIKeyHPEYNDYNVNXBND-UHFFFAOYSA-N
XLogP7.64
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
CID 56981274
(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069406
(3-bromo-4-hydroxyphenyl)-(1-methyl-2-propylindolizin-3-yl)methanone
CID 13400143
[3-bromo-4-[3-(dibutylamino)propoxy]phenyl]-(1-methoxy-2-phenylindolizin-3-yl)methanone
CID 13069439
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069392
2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
CID 68706661
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]-3-methylchromen-4-one;hydrochloride
CID 3051683
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate (CID 57044380) is ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate is CCCc1c(CC(=O)OCC)c2ccccn2c1C(=O)c1cc(Br)c(OCCCN(CCC)CCC)c(Br)c1.
What is the InChIKey of ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate?
The InChIKey is HPEYNDYNVNXBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Br2N2O4/c1-5-12-23-24(21-28(36)38-8-4)27-13-9-10-17-35(27)29(23)30(37)22-19-25(32)31(26(33)20-22)39-18-11-16-34(14-6-2)15-7-3/h9-10,13,17,19-20H,5-8,11-12,14-16,18,21H2,1-4H3.
What are the key properties of ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate?
ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate has a molecular weight of 664.48 g/mol, XLogP of 7.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate is sourced from PubChem (CID 57044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).