3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid

C30H39BrN2O4 — CID 159035753

IUPAC3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CCC)cc3cc(C(=O)O)ccn23)cc1Br
InChIInChI=1S/C30H39BrN2O4/c1-4-7-14-32(15-8-5-2)16-9-18-37-27-12-11-23(21-26(27)31)29(34)28-22(10-6-3)19-25-20-24(30(35)36)13-17-33(25)28/h11-13,17,19-21H,4-10,14-16,18H2,1-3H3,(H,35,36)
InChIKeyKOJOSASWZXYJGS-UHFFFAOYSA-N
MW571.56 g/mol
LogP7.25
Rot. Bonds16

About 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid

3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid (PubChem CID 159035753) has the molecular formula C30H39BrN2O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
PubChem CID159035753
Molecular FormulaC30H39BrN2O4
Molecular Weight571.56 g/mol
Exact Mass570.21
IUPAC Name3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CCC)cc3cc(C(=O)O)ccn23)cc1Br
InChIInChI=1S/C30H39BrN2O4/c1-4-7-14-32(15-8-5-2)16-9-18-37-27-12-11-23(21-26(27)31)29(34)28-22(10-6-3)19-25-20-24(30(35)36)13-17-33(25)28/h11-13,17,19-21H,4-10,14-16,18H2,1-3H3,(H,35,36)
InChIKeyKOJOSASWZXYJGS-UHFFFAOYSA-N
XLogP7.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
CID 19754424
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-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-N-propan-2-yl-N-(2-propan-2-yloxyethyl)indolizine-7-carboxamide
CID 57334659
[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
CID 13069480
methyl (2S)-2-[[2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]indolizine-7-carbonyl]-ethylamino]propanoate
CID 57334658
[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069392
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
2-butyl-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzoyl]indolizine-7-carboxylic acid
CID 87944839
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
[4-[4-(diethylamino)butyl]phenyl]-(2-propylindolizin-3-yl)methanone;hydrochloride
CID 16733875
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid?
The IUPAC name of 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid (CID 159035753) is 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid.
What is the SMILES notation for 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid?
The canonical SMILES for 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(CCC)cc3cc(C(=O)O)ccn23)cc1Br.
What is the InChIKey of 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid?
The InChIKey is KOJOSASWZXYJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN2O4/c1-4-7-14-32(15-8-5-2)16-9-18-37-27-12-11-23(21-26(27)31)29(34)28-22(10-6-3)19-25-20-24(30(35)36)13-17-33(25)28/h11-13,17,19-21H,4-10,14-16,18H2,1-3H3,(H,35,36).
What are the key properties of 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid?
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid has a molecular weight of 571.56 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid is sourced from PubChem (CID 159035753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).