[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate

C22H15F3N4O3 — CID 70208494

IUPAC[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccc4[nH]ccc4c3)ccc2c1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)21(31)32-18-15-4-2-13(19(26)27)9-11(15)1-5-16(18)20(30)29-14-3-6-17-12(10-14)7-8-28-17/h1-10,28H,(H3,26,27)(H,29,30)
InChIKeyHGBLBNFUOQVWBR-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.33
Rot. Bonds4

About [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate

[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 70208494) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID70208494
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccc4[nH]ccc4c3)ccc2c1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)21(31)32-18-15-4-2-13(19(26)27)9-11(15)1-5-16(18)20(30)29-14-3-6-17-12(10-14)7-8-28-17/h1-10,28H,(H3,26,27)(H,29,30)
InChIKeyHGBLBNFUOQVWBR-UHFFFAOYSA-N
XLogP4.33
TPSA121.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 70208494) is [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3ccc4[nH]ccc4c3)ccc2c1.
What is the InChIKey of [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HGBLBNFUOQVWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)21(31)32-18-15-4-2-13(19(26)27)9-11(15)1-5-16(18)20(30)29-14-3-6-17-12(10-14)7-8-28-17/h1-10,28H,(H3,26,27)(H,29,30).
What are the key properties of [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
[6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 440.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-carbamimidoyl-2-(1H-indol-5-ylcarbamoyl)naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70208494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).