N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide

C30H25ClF3N3O3 — CID 54695331

IUPACN-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3cc(Cl)ccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C30H25ClF3N3O3/c1-16(38)35-14-13-21-20-5-3-4-6-23(20)36-27(21)25(17-7-9-18(10-8-17)30(32,33)34)26-28(39)22-15-19(31)11-12-24(22)37(2)29(26)40/h3-12,15,25,36,39H,13-14H2,1-2H3,(H,35,38)
InChIKeyDOWDQFDAKMCZRH-UHFFFAOYSA-N
MW568.00 g/mol
LogP6.26
Rot. Bonds6

About N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide

N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide (PubChem CID 54695331) has the molecular formula C30H25ClF3N3O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide
PubChem CID54695331
Molecular FormulaC30H25ClF3N3O3
Molecular Weight568.00 g/mol
Exact Mass567.15
IUPAC NameN-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3cc(Cl)ccc3n(C)c2=O)[nH]c2ccccc12
InChIInChI=1S/C30H25ClF3N3O3/c1-16(38)35-14-13-21-20-5-3-4-6-23(20)36-27(21)25(17-7-9-18(10-8-17)30(32,33)34)26-28(39)22-15-19(31)11-12-24(22)37(2)29(26)40/h3-12,15,25,36,39H,13-14H2,1-2H3,(H,35,38)
InChIKeyDOWDQFDAKMCZRH-UHFFFAOYSA-N
XLogP6.26
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide (CID 54695331) is N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide is CC(=O)NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3cc(Cl)ccc3n(C)c2=O)[nH]c2ccccc12.
What is the InChIKey of N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is DOWDQFDAKMCZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O3/c1-16(38)35-14-13-21-20-5-3-4-6-23(20)36-27(21)25(17-7-9-18(10-8-17)30(32,33)34)26-28(39)22-15-19(31)11-12-24(22)37(2)29(26)40/h3-12,15,25,36,39H,13-14H2,1-2H3,(H,35,38).
What are the key properties of N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide?
N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 568.00 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 54695331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).