[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate

C15H14F3N3O3 — CID 68711092

IUPAC[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)14(23)24-12-9-3-1-2-4-10(9)21-11(12)13(22)20-8-5-6-19-7-8/h1-4,8,19,21H,5-7H2,(H,20,22)
InChIKeyKWDIFAAEDICWOZ-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.73
Rot. Bonds3

About [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate

[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68711092) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
PubChem CID68711092
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)14(23)24-12-9-3-1-2-4-10(9)21-11(12)13(22)20-8-5-6-19-7-8/h1-4,8,19,21H,5-7H2,(H,20,22)
InChIKeyKWDIFAAEDICWOZ-UHFFFAOYSA-N
XLogP1.73
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate
CID 68708895
[4,6-dichloro-2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate
CID 68713698
N-cyclopropyl-3-methoxy-1H-indole-2-carboxamide
CID 166192754
2-oxo-N-[(3S)-pyrrolidin-3-yl]-1H-quinoline-4-carboxamide
CID 79687976
N-[(3S)-pyrrolidin-3-yl]naphthalene-1-carboxamide
CID 79689471
4-methyl-N-pyrrolidin-3-yl-1H-indole-2-carboxamide
CID 68710712
4-methyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
CID 44555586
N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]-1H-indazole-3-carboxamide;hydrochloride
CID 119452366
1-oxo-N-pyrrolidin-3-yl-2H-isoquinoline-3-carboxamide
CID 119449475
2,6-difluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689143
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
CID 79688085
N-pyrrolidin-3-ylquinoline-4-carboxamide
CID 81478788

Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate (CID 68711092) is [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate is O=C(NC1CCNC1)c1[nH]c2ccccc2c1OC(=O)C(F)(F)F.
What is the InChIKey of [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is KWDIFAAEDICWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)14(23)24-12-9-3-1-2-4-10(9)21-11(12)13(22)20-8-5-6-19-7-8/h1-4,8,19,21H,5-7H2,(H,20,22).
What are the key properties of [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate?
[2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-3-ylcarbamoyl)-1H-indol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68711092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).