tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

C17H18ClF3N2O3 — CID 142651342

IUPACtert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(O)c1[nH]c(C(F)(F)F)cc21
InChIInChI=1S/C17H18ClF3N2O3/c1-16(2,3)26-15(25)23-7-8(6-18)13-9-4-12(17(19,20)21)22-14(9)11(24)5-10(13)23/h4-5,8,22,24H,6-7H2,1-3H3
InChIKeyHKKNHJGTQRHNHJ-UHFFFAOYSA-N
MW390.79 g/mol
LogP4.97
Rot. Bonds1

About tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (PubChem CID 142651342) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
PubChem CID142651342
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Nametert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(O)c1[nH]c(C(F)(F)F)cc21
InChIInChI=1S/C17H18ClF3N2O3/c1-16(2,3)26-15(25)23-7-8(6-18)13-9-4-12(17(19,20)21)22-14(9)11(24)5-10(13)23/h4-5,8,22,24H,6-7H2,1-3H3
InChIKeyHKKNHJGTQRHNHJ-UHFFFAOYSA-N
XLogP4.97
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?
The IUPAC name of tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (CID 142651342) is tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.
What is the SMILES notation for tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?
The canonical SMILES for tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)c2c1cc(O)c1[nH]c(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?
The InChIKey is HKKNHJGTQRHNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c1-16(2,3)26-15(25)23-7-8(6-18)13-9-4-12(17(19,20)21)22-14(9)11(24)5-10(13)23/h4-5,8,22,24H,6-7H2,1-3H3.
What are the key properties of tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?
tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate has a molecular weight of 390.79 g/mol, XLogP of 4.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 142651342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).