4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide

C21H18ClF3N4O — CID 158606953

IUPAC4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide
SMILESCCCc1nc(C(N)=O)nc2ccccc12.FC(F)(F)c1ccc(Cl)c2cc[nH]c12
InChIInChI=1S/C12H13N3O.C9H5ClF3N/c1-2-5-9-8-6-3-4-7-10(8)15-12(14-9)11(13)16;10-7-2-1-6(9(11,12)13)8-5(7)3-4-14-8/h3-4,6-7H,2,5H2,1H3,(H2,13,16);1-4,14H
InChIKeyHWIPTRWOOXRNDE-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.52
Rot. Bonds3

About 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide

4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide (PubChem CID 158606953) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide
PubChem CID158606953
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide
SMILESCCCc1nc(C(N)=O)nc2ccccc12.FC(F)(F)c1ccc(Cl)c2cc[nH]c12
InChIInChI=1S/C12H13N3O.C9H5ClF3N/c1-2-5-9-8-6-3-4-7-10(8)15-12(14-9)11(13)16;10-7-2-1-6(9(11,12)13)8-5(7)3-4-14-8/h3-4,6-7H,2,5H2,1H3,(H2,13,16);1-4,14H
InChIKeyHWIPTRWOOXRNDE-UHFFFAOYSA-N
XLogP5.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide?
The IUPAC name of 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide (CID 158606953) is 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide.
What is the SMILES notation for 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide?
The canonical SMILES for 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide is CCCc1nc(C(N)=O)nc2ccccc12.FC(F)(F)c1ccc(Cl)c2cc[nH]c12.
What is the InChIKey of 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide?
The InChIKey is HWIPTRWOOXRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C9H5ClF3N/c1-2-5-9-8-6-3-4-7-10(8)15-12(14-9)11(13)16;10-7-2-1-6(9(11,12)13)8-5(7)3-4-14-8/h3-4,6-7H,2,5H2,1H3,(H2,13,16);1-4,14H.
What are the key properties of 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide?
4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(trifluoromethyl)-1H-indole;4-propylquinazoline-2-carboxamide is sourced from PubChem (CID 158606953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).