2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

C35H29BrN2O4 — CID 54694810

IUPAC2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C35H29BrN2O4/c1-38-29-17-8-6-15-27(29)34(40)32(35(38)41)31(23-12-9-13-24(36)21-23)33-26(25-14-5-7-16-28(25)37-33)18-19-42-30(39)20-22-10-3-2-4-11-22/h2-17,21,31,37,40H,18-20H2,1H3
InChIKeyJOUBULJINPWKBS-UHFFFAOYSA-N
MW621.53 g/mol
LogP7.00
Rot. Bonds8

About 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (PubChem CID 54694810) has the molecular formula C35H29BrN2O4 and a molecular weight of 621.53 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
PubChem CID54694810
Molecular FormulaC35H29BrN2O4
Molecular Weight621.53 g/mol
Exact Mass620.13
IUPAC Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C35H29BrN2O4/c1-38-29-17-8-6-15-27(29)34(40)32(35(38)41)31(23-12-9-13-24(36)21-23)33-26(25-14-5-7-16-28(25)37-33)18-19-42-30(39)20-22-10-3-2-4-11-22/h2-17,21,31,37,40H,18-20H2,1H3
InChIKeyJOUBULJINPWKBS-UHFFFAOYSA-N
XLogP7.00
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (CID 54694810) is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The InChIKey is JOUBULJINPWKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O4/c1-38-29-17-8-6-15-27(29)34(40)32(35(38)41)31(23-12-9-13-24(36)21-23)33-26(25-14-5-7-16-28(25)37-33)18-19-42-30(39)20-22-10-3-2-4-11-22/h2-17,21,31,37,40H,18-20H2,1H3.
What are the key properties of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate has a molecular weight of 621.53 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 54694810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).