2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine

C17H18FN3 — CID 122179744

IUPAC2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine
SMILES[2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(N(c3ccncc3F)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c2c([2H])c1[2H]
InChIInChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/i1D3,2D3,3D2,4D,5D,7D,10D2,12D
InChIKeyBTDHTARYCBHHPJ-VSNDFMTHSA-N
MW297.44 g/mol
LogP4.16
Rot. Bonds6

About 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine

2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine (PubChem CID 122179744) has the molecular formula C17H18FN3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine.

Molecular Properties

Compound Name2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine
PubChem CID122179744
Molecular FormulaC17H18FN3
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine
SMILES[2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(N(c3ccncc3F)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c2c([2H])c1[2H]
InChIInChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/i1D3,2D3,3D2,4D,5D,7D,10D2,12D
InChIKeyBTDHTARYCBHHPJ-VSNDFMTHSA-N
XLogP4.16
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine?
The IUPAC name of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine (CID 122179744) is 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine.
What is the SMILES notation for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine?
The canonical SMILES for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine is [2H]c1cc2c(C([2H])([2H])[2H])c([2H])n(N(c3ccncc3F)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])c2c([2H])c1[2H].
What is the InChIKey of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine?
The InChIKey is BTDHTARYCBHHPJ-VSNDFMTHSA-N. The full InChI is InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3/i1D3,2D3,3D2,4D,5D,7D,10D2,12D.
What are the key properties of 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine?
2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine has a molecular weight of 297.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7-tetradeuterio-N-(3-fluoro-4-pyridinyl)-N-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(trideuteriomethyl)indol-1-amine is sourced from PubChem (CID 122179744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).