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

C14H19F2N3O2 — CID 70937786

IUPAC(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1
InChIInChI=1S/C14H19F2N3O2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3
InChIKeyRKSRIHJEVMSYCX-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.02
Rot. Bonds1

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

(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 70937786) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID70937786
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1
InChIInChI=1S/C14H19F2N3O2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3
InChIKeyRKSRIHJEVMSYCX-UHFFFAOYSA-N
XLogP1.02
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 66572108
(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 50913258
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 50913264
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 68081913
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 70937812
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70937816
(4-Ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 70937817
[2-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indol-5-yl] trifluoromethanesulfonate
CID 89117422
5-(1-Hydroxy-2-piperidin-1-yl-ethyl)-1H-indole-2-carboxylic acid (3,4-difluoro-phenyl)-amide
CID 90136126
[(4aR,7aR)-7a-amino-2,3,4,4a,5,7-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)methanone
CID 144129250
(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone;5,5-difluoro-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-1H-indol-4-one
CID 159459193
(5,5-Difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 161366223

Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 70937786) is (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)(F)C3O)CC1.
What is the InChIKey of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RKSRIHJEVMSYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-18-4-6-19(7-5-18)13(21)11-8-9-10(17-11)2-3-14(15,16)12(9)20/h8,12,17,20H,2-7H2,1H3.
What are the key properties of (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 299.32 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-4-hydroxy-1,4,6,7-tetrahydroindol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70937786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).