4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde

C17H13ClF3NO — CID 2329623

IUPAC4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
SMILESCc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC(C=O)=C2Cl
InChIInChI=1S/C17H13ClF3NO/c1-10-7-14-15(6-5-11(9-23)16(14)18)22(10)13-4-2-3-12(8-13)17(19,20)21/h2-4,7-9H,5-6H2,1H3
InChIKeyQESFGWICXOZIDS-UHFFFAOYSA-N
MW339.74 g/mol
LogP4.90
Rot. Bonds2

About 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde

4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde (PubChem CID 2329623) has the molecular formula C17H13ClF3NO and a molecular weight of 339.74 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
PubChem CID2329623
Molecular FormulaC17H13ClF3NO
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Name4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
SMILESCc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC(C=O)=C2Cl
InChIInChI=1S/C17H13ClF3NO/c1-10-7-14-15(6-5-11(9-23)16(14)18)22(10)13-4-2-3-12(8-13)17(19,20)21/h2-4,7-9H,5-6H2,1H3
InChIKeyQESFGWICXOZIDS-UHFFFAOYSA-N
XLogP4.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293
2-methoxy-N-[2-methyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-yl]acetamide
CID 51118138
3-chloro-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63384058
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91122403
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2322010
5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123543112
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde (CID 2329623) is 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde is Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCC(C=O)=C2Cl.
What is the InChIKey of 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde?
The InChIKey is QESFGWICXOZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO/c1-10-7-14-15(6-5-11(9-23)16(14)18)22(10)13-4-2-3-12(8-13)17(19,20)21/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde?
4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde has a molecular weight of 339.74 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde is sourced from PubChem (CID 2329623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).