tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole

C34H31BrF3N3O4 — CID 159008111

IUPACtert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)cccc21.FC(F)(F)c1cccc2[nH]ccc12.O=C(O)c1c[nH]c2cccc(C3CC3)c12
InChIInChI=1S/C13H14BrNO2.C12H11NO2.C9H6F3N/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h4-8H,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15);1-5,13H
InChIKeyJSEDMODBILDIAR-UHFFFAOYSA-N
MW682.54 g/mol
LogP10.12
Rot. Bonds2

About tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole

tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole (PubChem CID 159008111) has the molecular formula C34H31BrF3N3O4 and a molecular weight of 682.54 g/mol. Its IUPAC name is tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Nametert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole
PubChem CID159008111
Molecular FormulaC34H31BrF3N3O4
Molecular Weight682.54 g/mol
Exact Mass681.15
IUPAC Nametert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole
SMILESCC(C)(C)OC(=O)n1ccc2c(Br)cccc21.FC(F)(F)c1cccc2[nH]ccc12.O=C(O)c1c[nH]c2cccc(C3CC3)c12
InChIInChI=1S/C13H14BrNO2.C12H11NO2.C9H6F3N/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h4-8H,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15);1-5,13H
InChIKeyJSEDMODBILDIAR-UHFFFAOYSA-N
XLogP10.12
TPSA100.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.54
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole?
The IUPAC name of tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole (CID 159008111) is tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole.
What is the SMILES notation for tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole?
The canonical SMILES for tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole is CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.FC(F)(F)c1cccc2[nH]ccc12.O=C(O)c1c[nH]c2cccc(C3CC3)c12.
What is the InChIKey of tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole?
The InChIKey is JSEDMODBILDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2.C12H11NO2.C9H6F3N/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;14-12(15)9-6-13-10-3-1-2-8(11(9)10)7-4-5-7;10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h4-8H,1-3H3;1-3,6-7,13H,4-5H2,(H,14,15);1-5,13H.
What are the key properties of tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole?
tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole has a molecular weight of 682.54 g/mol, XLogP of 10.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromoindole-1-carboxylate;4-cyclopropyl-1H-indole-3-carboxylic acid;4-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 159008111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).