2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C30H26BrClN2O5 — CID 166447368

IUPAC2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCC1CC(c3ccc(Br)cc3)=NO1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H26BrClN2O5/c1-18-25(17-29(35)38-14-13-24-16-27(33-39-24)19-3-7-21(31)8-4-19)26-15-23(37-2)11-12-28(26)34(18)30(36)20-5-9-22(32)10-6-20/h3-12,15,24H,13-14,16-17H2,1-2H3
InChIKeyQADUBMWIQVUDBK-UHFFFAOYSA-N
MW609.90 g/mol
LogP6.73
Rot. Bonds8

About 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 166447368) has the molecular formula C30H26BrClN2O5 and a molecular weight of 609.90 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID166447368
Molecular FormulaC30H26BrClN2O5
Molecular Weight609.90 g/mol
Exact Mass608.07
IUPAC Name2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCCC1CC(c3ccc(Br)cc3)=NO1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H26BrClN2O5/c1-18-25(17-29(35)38-14-13-24-16-27(33-39-24)19-3-7-21(31)8-4-19)26-15-23(37-2)11-12-28(26)34(18)30(36)20-5-9-22(32)10-6-20/h3-12,15,24H,13-14,16-17H2,1-2H3
InChIKeyQADUBMWIQVUDBK-UHFFFAOYSA-N
XLogP6.73
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.90
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 166447368) is 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCCC1CC(c3ccc(Br)cc3)=NO1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is QADUBMWIQVUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrClN2O5/c1-18-25(17-29(35)38-14-13-24-16-27(33-39-24)19-3-7-21(31)8-4-19)26-15-23(37-2)11-12-28(26)34(18)30(36)20-5-9-22(32)10-6-20/h3-12,15,24H,13-14,16-17H2,1-2H3.
What are the key properties of 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 609.90 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 166447368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).