5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C15H15BrF3N3O3 — CID 68715068

IUPAC5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCNC1)c1cc2cc(Br)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14BrN3O.C2HF3O2/c14-9-1-2-11-8(5-9)6-12(17-11)13(18)16-10-3-4-15-7-10;3-2(4,5)1(6)7/h1-2,5-6,10,15,17H,3-4,7H2,(H,16,18);(H,6,7)/t10-;/m0./s1
InChIKeyOUDNRBHRRBOZPS-PPHPATTJSA-N
MW422.20 g/mol
LogP2.66
Rot. Bonds2

About 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68715068) has the molecular formula C15H15BrF3N3O3 and a molecular weight of 422.20 g/mol. Its IUPAC name is 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68715068
Molecular FormulaC15H15BrF3N3O3
Molecular Weight422.20 g/mol
Exact Mass421.02
IUPAC Name5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCNC1)c1cc2cc(Br)ccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14BrN3O.C2HF3O2/c14-9-1-2-11-8(5-9)6-12(17-11)13(18)16-10-3-4-15-7-10;3-2(4,5)1(6)7/h1-2,5-6,10,15,17H,3-4,7H2,(H,16,18);(H,6,7)/t10-;/m0./s1
InChIKeyOUDNRBHRRBOZPS-PPHPATTJSA-N
XLogP2.66
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68715068) is 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCNC1)c1cc2cc(Br)ccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OUDNRBHRRBOZPS-PPHPATTJSA-N. The full InChI is InChI=1S/C13H14BrN3O.C2HF3O2/c14-9-1-2-11-8(5-9)6-12(17-11)13(18)16-10-3-4-15-7-10;3-2(4,5)1(6)7/h1-2,5-6,10,15,17H,3-4,7H2,(H,16,18);(H,6,7)/t10-;/m0./s1.
What are the key properties of 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 422.20 g/mol, XLogP of 2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68715068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).