sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate

C17H19F3N3NaO2 — CID 175459696

IUPACsodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3C(F)C(F)F)CC1.[Na+]
InChIInChI=1S/C17H20F3N3O2.Na/c1-22-7-5-10(6-8-22)21-12-3-2-4-13-11(12)9-14(17(24)25)23(13)16(20)15(18)19;/h2-4,9-10,15-16,21H,5-8H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyVUWIRCUVEPIFAS-UHFFFAOYSA-M
MW377.34 g/mol
LogP-0.75
Rot. Bonds5

About sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate

sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate (PubChem CID 175459696) has the molecular formula C17H19F3N3NaO2 and a molecular weight of 377.34 g/mol. Its IUPAC name is sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate
PubChem CID175459696
Molecular FormulaC17H19F3N3NaO2
Molecular Weight377.34 g/mol
Exact Mass377.13
IUPAC Namesodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3C(F)C(F)F)CC1.[Na+]
InChIInChI=1S/C17H20F3N3O2.Na/c1-22-7-5-10(6-8-22)21-12-3-2-4-13-11(12)9-14(17(24)25)23(13)16(20)15(18)19;/h2-4,9-10,15-16,21H,5-8H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyVUWIRCUVEPIFAS-UHFFFAOYSA-M
XLogP-0.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate?
The IUPAC name of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate (CID 175459696) is sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate.
What is the SMILES notation for sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate?
The canonical SMILES for sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate is CN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3C(F)C(F)F)CC1.[Na+].
What is the InChIKey of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate?
The InChIKey is VUWIRCUVEPIFAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20F3N3O2.Na/c1-22-7-5-10(6-8-22)21-12-3-2-4-13-11(12)9-14(17(24)25)23(13)16(20)15(18)19;/h2-4,9-10,15-16,21H,5-8H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate?
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate has a molecular weight of 377.34 g/mol, XLogP of -0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate is sourced from PubChem (CID 175459696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).