4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide

C20H18ClF3N2O4 — CID 175105200

IUPAC4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide
SMILESCOCCn1cc(C(=O)O)c2c(Cl)cccc21.NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12ClNO3.C8H6F3NO/c1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-4,7H,5-6H2,1H3,(H,15,16);1-4H,(H2,12,13)
InChIKeyNMCWYLHQSIDDSH-UHFFFAOYSA-N
MW442.82 g/mol
LogP4.44
Rot. Bonds5

About 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide

4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide (PubChem CID 175105200) has the molecular formula C20H18ClF3N2O4 and a molecular weight of 442.82 g/mol. Its IUPAC name is 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide
PubChem CID175105200
Molecular FormulaC20H18ClF3N2O4
Molecular Weight442.82 g/mol
Exact Mass442.09
IUPAC Name4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide
SMILESCOCCn1cc(C(=O)O)c2c(Cl)cccc21.NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12ClNO3.C8H6F3NO/c1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-4,7H,5-6H2,1H3,(H,15,16);1-4H,(H2,12,13)
InChIKeyNMCWYLHQSIDDSH-UHFFFAOYSA-N
XLogP4.44
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyethyl)-7-(trifluoromethyl)indole-3-carboxylic acid
CID 67256244
1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carboxylic acid
CID 67256324
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 121393286
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
3-chloro-1-(2-methoxyethyl)-4-methylindole
CID 158655918
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
CID 117119563
1-[4-chloro-1-(2-methoxyethyl)indol-3-yl]-2-(3,4-dihydro-2H-chromen-3-yl)ethanone
CID 149274122
1-[1-ethyl-4-(trifluoromethyl)indol-3-yl]ethanone
CID 117119559
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 138752531
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42551105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide (CID 175105200) is 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide is COCCn1cc(C(=O)O)c2c(Cl)cccc21.NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide?
The InChIKey is NMCWYLHQSIDDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3.C8H6F3NO/c1-17-6-5-14-7-8(12(15)16)11-9(13)3-2-4-10(11)14;9-8(10,11)6-4-2-1-3-5(6)7(12)13/h2-4,7H,5-6H2,1H3,(H,15,16);1-4H,(H2,12,13).
What are the key properties of 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide?
4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide has a molecular weight of 442.82 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide is sourced from PubChem (CID 175105200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).