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

C19H16F3N3O3 — CID 68708895

IUPAC[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2ccc3ccccc3c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)18(27)28-16-14-12-4-2-1-3-10(12)5-6-13(14)25-15(16)17(26)24-11-7-8-23-9-11/h1-6,11,23,25H,7-9H2,(H,24,26)
InChIKeyGXLLQTDVKBIYID-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.88
Rot. Bonds3

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

[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68708895) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate
PubChem CID68708895
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NC1CCNC1)c1[nH]c2ccc3ccccc3c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)18(27)28-16-14-12-4-2-1-3-10(12)5-6-13(14)25-15(16)17(26)24-11-7-8-23-9-11/h1-6,11,23,25H,7-9H2,(H,24,26)
InChIKeyGXLLQTDVKBIYID-UHFFFAOYSA-N
XLogP2.88
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate (CID 68708895) is [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate is O=C(NC1CCNC1)c1[nH]c2ccc3ccccc3c2c1OC(=O)C(F)(F)F.
What is the InChIKey of [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GXLLQTDVKBIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-19(21,22)18(27)28-16-14-12-4-2-1-3-10(12)5-6-13(14)25-15(16)17(26)24-11-7-8-23-9-11/h1-6,11,23,25H,7-9H2,(H,24,26).
What are the key properties of [2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate?
[2-(pyrrolidin-3-ylcarbamoyl)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 391.35 g/mol, XLogP of 2.88, 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)-3H-benzo[e]indol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68708895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).