1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride

C17H11Cl2F3NO- — CID 157145690

IUPAC1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
SMILESCn1c(C(=O)Cl)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21.[Cl-]
InChIInChI=1S/C17H11ClF3NO.ClH/c1-22-13-8-7-11(17(19,20)21)9-12(13)14(15(22)16(18)23)10-5-3-2-4-6-10;/h2-9H,1H3;1H/p-1
InChIKeyAKRGCUIXAHBOJJ-UHFFFAOYSA-M
MW373.18 g/mol
LogP2.25
Rot. Bonds2

About 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride

1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride (PubChem CID 157145690) has the molecular formula C17H11Cl2F3NO- and a molecular weight of 373.18 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
PubChem CID157145690
Molecular FormulaC17H11Cl2F3NO-
Molecular Weight373.18 g/mol
Exact Mass372.02
IUPAC Name1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
SMILESCn1c(C(=O)Cl)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21.[Cl-]
InChIInChI=1S/C17H11ClF3NO.ClH/c1-22-13-8-7-11(17(19,20)21)9-12(13)14(15(22)16(18)23)10-5-3-2-4-6-10;/h2-9H,1H3;1H/p-1
InChIKeyAKRGCUIXAHBOJJ-UHFFFAOYSA-M
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride?
The IUPAC name of 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride (CID 157145690) is 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride.
What is the SMILES notation for 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride?
The canonical SMILES for 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride is Cn1c(C(=O)Cl)c(-c2ccccc2)c2cc(C(F)(F)F)ccc21.[Cl-].
What is the InChIKey of 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride?
The InChIKey is AKRGCUIXAHBOJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11ClF3NO.ClH/c1-22-13-8-7-11(17(19,20)21)9-12(13)14(15(22)16(18)23)10-5-3-2-4-6-10;/h2-9H,1H3;1H/p-1.
What are the key properties of 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride?
1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride has a molecular weight of 373.18 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride is sourced from PubChem (CID 157145690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).