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

C35H29BrN2O5 — CID 54694809

IUPAC2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C35H29BrN2O5/c1-38-28-16-7-4-13-25(28)33(39)31(34(38)40)30(21-10-9-11-22(36)20-21)32-24(23-12-3-6-15-27(23)37-32)18-19-43-35(41)26-14-5-8-17-29(26)42-2/h3-17,20,30,37,39H,18-19H2,1-2H3
InChIKeySYNQPUZQUDQYAQ-UHFFFAOYSA-N
MW637.53 g/mol
LogP7.08
Rot. Bonds8

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

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate (PubChem CID 54694809) has the molecular formula C35H29BrN2O5 and a molecular weight of 637.53 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-methoxybenzoate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
PubChem CID54694809
Molecular FormulaC35H29BrN2O5
Molecular Weight637.53 g/mol
Exact Mass636.13
IUPAC Name2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C35H29BrN2O5/c1-38-28-16-7-4-13-25(28)33(39)31(34(38)40)30(21-10-9-11-22(36)20-21)32-24(23-12-3-6-15-27(23)37-32)18-19-43-35(41)26-14-5-8-17-29(26)42-2/h3-17,20,30,37,39H,18-19H2,1-2H3
InChIKeySYNQPUZQUDQYAQ-UHFFFAOYSA-N
XLogP7.08
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methoxybenzoate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate (CID 54694809) is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate.
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-methoxybenzoate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate?
The InChIKey is SYNQPUZQUDQYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O5/c1-38-28-16-7-4-13-25(28)33(39)31(34(38)40)30(21-10-9-11-22(36)20-21)32-24(23-12-3-6-15-27(23)37-32)18-19-43-35(41)26-14-5-8-17-29(26)42-2/h3-17,20,30,37,39H,18-19H2,1-2H3.
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-methoxybenzoate?
2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate has a molecular weight of 637.53 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxybenzoate is sourced from PubChem (CID 54694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).