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

C32H35Br2ClN2O2 — CID 13069406

IUPAC(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1c(Br)cc(C(=O)c2c(-c3ccccc3)c(Cl)c3ccccn23)cc1Br
InChIInChI=1S/C32H35Br2ClN2O2/c1-3-5-16-36(17-6-4-2)18-12-20-39-32-25(33)21-24(22-26(32)34)31(38)30-28(23-13-8-7-9-14-23)29(35)27-15-10-11-19-37(27)30/h7-11,13-15,19,21-22H,3-6,12,16-18,20H2,1-2H3
InChIKeyMHXZVGZEELILOE-UHFFFAOYSA-N
MW674.91 g/mol
LogP9.69
Rot. Bonds14

About (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone

(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone (PubChem CID 13069406) has the molecular formula C32H35Br2ClN2O2 and a molecular weight of 674.91 g/mol. Its IUPAC name is (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
PubChem CID13069406
Molecular FormulaC32H35Br2ClN2O2
Molecular Weight674.91 g/mol
Exact Mass672.08
IUPAC Name(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1c(Br)cc(C(=O)c2c(-c3ccccc3)c(Cl)c3ccccn23)cc1Br
InChIInChI=1S/C32H35Br2ClN2O2/c1-3-5-16-36(17-6-4-2)18-12-20-39-32-25(33)21-24(22-26(32)34)31(38)30-28(23-13-8-7-9-14-23)29(35)27-15-10-11-19-37(27)30/h7-11,13-15,19,21-22H,3-6,12,16-18,20H2,1-2H3
InChIKeyMHXZVGZEELILOE-UHFFFAOYSA-N
XLogP9.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 59.69
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-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
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate
CID 57044380
ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
CID 56981274
2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid
CID 68707347
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
(1-bromo-2-phenylindolizin-3-yl)-(3,5-dichloro-4-hydroxyphenyl)methanone
CID 57081637
[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
CID 13069480
3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylic acid
CID 19754424
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
CID 68706661

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The IUPAC name of (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone (CID 13069406) is (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone.
What is the SMILES notation for (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The canonical SMILES for (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone is CCCCN(CCCC)CCCOc1c(Br)cc(C(=O)c2c(-c3ccccc3)c(Cl)c3ccccn23)cc1Br.
What is the InChIKey of (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The InChIKey is MHXZVGZEELILOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Br2ClN2O2/c1-3-5-16-36(17-6-4-2)18-12-20-39-32-25(33)21-24(22-26(32)34)31(38)30-28(23-13-8-7-9-14-23)29(35)27-15-10-11-19-37(27)30/h7-11,13-15,19,21-22H,3-6,12,16-18,20H2,1-2H3.
What are the key properties of (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone?
(1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone has a molecular weight of 674.91 g/mol, XLogP of 9.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 13069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).