1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone

C24H30F4N4O2 — CID 158256021

IUPAC1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1
InChIInChI=1S/C14H19F2N3O.C10H11F2NO/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12;1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9/h8,17H,2-7,9H2,1H3;4,13H,2-3,5H2,1H3
InChIKeyGHHHXEAMWMHLMM-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.87
Rot. Bonds2

About 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone

1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 158256021) has the molecular formula C24H30F4N4O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID158256021
Molecular FormulaC24H30F4N4O2
Molecular Weight482.52 g/mol
Exact Mass482.23
IUPAC Name1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1
InChIInChI=1S/C14H19F2N3O.C10H11F2NO/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12;1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9/h8,17H,2-7,9H2,1H3;4,13H,2-3,5H2,1H3
InChIKeyGHHHXEAMWMHLMM-UHFFFAOYSA-N
XLogP3.87
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

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CID 4906599
N-(4-carbamoylphenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
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CID 156599544

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 158256021) is 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is CC(=O)c1cc2c([nH]1)CCC(F)(F)C2.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3)CC1.
What is the InChIKey of 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GHHHXEAMWMHLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.C10H11F2NO/c1-18-4-6-19(7-5-18)13(20)12-8-10-9-14(15,16)3-2-11(10)17-12;1-6(14)9-4-7-5-10(11,12)3-2-8(7)13-9/h8,17H,2-7,9H2,1H3;4,13H,2-3,5H2,1H3.
What are the key properties of 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 482.52 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)ethanone;(5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158256021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).