N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide

C36H33N3O5 — CID 54695194

IUPACN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2OC)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C36H33N3O5/c1-39-29-14-8-5-11-26(29)34(40)32(36(39)42)31(22-16-18-23(43-2)19-17-22)33-25(24-10-4-7-13-28(24)38-33)20-21-37-35(41)27-12-6-9-15-30(27)44-3/h4-19,31,38,40H,20-21H2,1-3H3,(H,37,41)
InChIKeySMPPQKDSGYWDRE-UHFFFAOYSA-N
MW587.68 g/mol
LogP5.90
Rot. Bonds9

About N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide

N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide (PubChem CID 54695194) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
PubChem CID54695194
Molecular FormulaC36H33N3O5
Molecular Weight587.68 g/mol
Exact Mass587.24
IUPAC NameN-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2OC)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C36H33N3O5/c1-39-29-14-8-5-11-26(29)34(40)32(36(39)42)31(22-16-18-23(43-2)19-17-22)33-25(24-10-4-7-13-28(24)38-33)20-21-37-35(41)27-12-6-9-15-30(27)44-3/h4-19,31,38,40H,20-21H2,1-3H3,(H,37,41)
InChIKeySMPPQKDSGYWDRE-UHFFFAOYSA-N
XLogP5.90
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide (CID 54695194) is N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide is COc1ccc(C(c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2OC)c2c(O)c3ccccc3n(C)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide?
The InChIKey is SMPPQKDSGYWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O5/c1-39-29-14-8-5-11-26(29)34(40)32(36(39)42)31(22-16-18-23(43-2)19-17-22)33-25(24-10-4-7-13-28(24)38-33)20-21-37-35(41)27-12-6-9-15-30(27)44-3/h4-19,31,38,40H,20-21H2,1-3H3,(H,37,41).
What are the key properties of N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide?
N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide has a molecular weight of 587.68 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methoxyphenyl)methyl]-1H-indol-3-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 54695194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).