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

C17H19F3N3NaO2 — CID 157047591

IUPACsodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3CC(F)(F)F)CC1.[Na+]
InChIInChI=1S/C17H20F3N3O2.Na/c1-22-7-5-11(6-8-22)21-13-3-2-4-14-12(13)9-15(16(24)25)23(14)10-17(18,19)20;/h2-4,9,11,21H,5-8,10H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyXMRWNYSIHOAVHV-UHFFFAOYSA-M
MW377.34 g/mol
LogP-0.92
Rot. Bonds4

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

sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (PubChem CID 157047591) 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-(2,2,2-trifluoroethyl)indole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
PubChem CID157047591
Molecular FormulaC17H19F3N3NaO2
Molecular Weight377.34 g/mol
Exact Mass377.13
IUPAC Namesodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
SMILESCN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3CC(F)(F)F)CC1.[Na+]
InChIInChI=1S/C17H20F3N3O2.Na/c1-22-7-5-11(6-8-22)21-13-3-2-4-14-12(13)9-15(16(24)25)23(14)10-17(18,19)20;/h2-4,9,11,21H,5-8,10H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyXMRWNYSIHOAVHV-UHFFFAOYSA-M
XLogP-0.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(1,2,2-trifluoroethyl)indole-2-carboxylate
CID 175459696
2-[3-(methylamino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130361852
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
trans-(1R,2R)-2-methyl-N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropane-1-carboxamide
CID 166562320
benzene;N-[[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
CID 169238220
2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide
CID 157047195
2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337922
2-[3-[(6-tert-butyl-3-pyridinyl)amino]prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337986
tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157048109
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide
CID 157047807
ethane;2-methyl-N-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712354

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The IUPAC name of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate (CID 157047591) is sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate.
What is the SMILES notation for sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The canonical SMILES for sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate is CN1CCC(Nc2cccc3c2cc(C(=O)[O-])n3CC(F)(F)F)CC1.[Na+].
What is the InChIKey of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
The InChIKey is XMRWNYSIHOAVHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20F3N3O2.Na/c1-22-7-5-11(6-8-22)21-13-3-2-4-14-12(13)9-15(16(24)25)23(14)10-17(18,19)20;/h2-4,9,11,21H,5-8,10H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate?
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate has a molecular weight of 377.34 g/mol, XLogP of -0.92, 4 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-(2,2,2-trifluoroethyl)indole-2-carboxylate is sourced from PubChem (CID 157047591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).