[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone

C32H35Br2ClN2O2 — CID 13069392

IUPAC[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccc(Br)cc3)c(Br)c3ccccn23)cc1Cl
InChIInChI=1S/C32H35Br2ClN2O2/c1-3-5-17-36(18-6-4-2)19-9-21-39-28-16-13-24(22-26(28)35)32(38)31-29(23-11-14-25(33)15-12-23)30(34)27-10-7-8-20-37(27)31/h7-8,10-16,20,22H,3-6,9,17-19,21H2,1-2H3
InChIKeyOVOBAGVKCQSBBL-UHFFFAOYSA-N
MW674.91 g/mol
LogP9.69
Rot. Bonds14

About [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone

[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone (PubChem CID 13069392) has the molecular formula C32H35Br2ClN2O2 and a molecular weight of 674.91 g/mol. Its IUPAC name is [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
PubChem CID13069392
Molecular FormulaC32H35Br2ClN2O2
Molecular Weight674.91 g/mol
Exact Mass672.08
IUPAC Name[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccc(Br)cc3)c(Br)c3ccccn23)cc1Cl
InChIInChI=1S/C32H35Br2ClN2O2/c1-3-5-17-36(18-6-4-2)19-9-21-39-28-16-13-24(22-26(28)35)32(38)31-29(23-11-14-25(33)15-12-23)30(34)27-10-7-8-20-37(27)31/h7-8,10-16,20,22H,3-6,9,17-19,21H2,1-2H3
InChIKeyOVOBAGVKCQSBBL-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-chloro-2-phenylindolizin-3-yl)-[3,5-dibromo-4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 13069406
ethyl 2-[3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-butylindolizin-1-yl]acetate
CID 56981274
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
[2,3-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-ethylindolizin-3-yl)methanone
CID 13069480
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
3-[3-bromo-4-[3-(dibutylamino)propoxy]benzoyl]-2-propylindolizine-7-carboxylic acid
CID 159035753
ethyl 2-[3-[3,5-dibromo-4-[3-(dipropylamino)propoxy]benzoyl]-2-propylindolizin-1-yl]acetate
CID 57044380
3-chloro-4-dodecoxybenzamide
CID 172740881
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The IUPAC name of [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone (CID 13069392) is [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone.
What is the SMILES notation for [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The canonical SMILES for [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(-c3ccc(Br)cc3)c(Br)c3ccccn23)cc1Cl.
What is the InChIKey of [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
The InChIKey is OVOBAGVKCQSBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Br2ClN2O2/c1-3-5-17-36(18-6-4-2)19-9-21-39-28-16-13-24(22-26(28)35)32(38)31-29(23-11-14-25(33)15-12-23)30(34)27-10-7-8-20-37(27)31/h7-8,10-16,20,22H,3-6,9,17-19,21H2,1-2H3.
What are the key properties of [1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone?
[1-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-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-bromo-2-(4-bromophenyl)indolizin-3-yl]-[3-chloro-4-[3-(dibutylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 13069392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).