5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) — IUPAC name, SMILES, InChIKey & properties

Name: 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)

5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) (PubChem CID 159265622) has the molecular formula C111H127Br2F9N14O12 and a molecular weight of 2180.11 g/mol. Its IUPAC name is 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde).

Molecular Properties

Compound Name	5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)
PubChem CID	159265622
Molecular Formula	C111H127Br2F9N14O12
Molecular Weight	2180.11 g/mol
Exact Mass	2176.80
IUPAC Name	5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)
SMILES	CN1CCCCC1.CN1CCNCC1.COc1cc2c(cc1Br)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1Br)CCC2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CCC2=O.Cc1cccnc1C=O.Cc1cccnc1C=O
InChI	InChI=1S/2C22H24F3N3O2.C17H11BrF3NO2.C15H20N2O2.C10H9BrO2.2C7H7NO.C6H13N.C5H12N2/c21-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-24-15-8-11-9(6-13(15)18)5-10(16(11)23)7-14-12(17(19,20)21)3-2-4-22-14;1-16-5-7-17(8-6-16)13-9-11-3-4-14(18)12(11)10-15(13)19-2;1-13-10-5-7-6(4-8(10)11)2-3-9(7)12;21-6-3-2-4-8-7(6)5-9;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7/h23-5,12-13,15H,6-11H2,1-2H3;2-4,6-8H,5H2,1H3;9-10H,3-8H2,1-2H3;4-5H,2-3H2,1H3;22-5H,1H3;2-6H2,1H3;6H,2-5H2,1H3/b;;10-7+;;;;;;
InChIKey	KXBGPRHSUNMBHT-MLQXEOBQSA-N
XLogP	18.80
TPSA	268.04 Å²
H-Bond Donors	1
H-Bond Acceptors	26
Rotatable Bonds	15
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.11
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)?

The IUPAC name of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) (CID 159265622) is 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde).

What is the SMILES notation for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)?

The canonical SMILES for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) is CN1CCCCC1.CN1CCNCC1.COc1cc2c(cc1Br)C/C(=C\c1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1Br)CCC2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CC(Cc1ncccc1C(F)(F)F)C2=O.COc1cc2c(cc1N1CCN(C)CC1)CCC2=O.Cc1cccnc1C=O.Cc1cccnc1C=O.

What is the InChIKey of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)?

The InChIKey is KXBGPRHSUNMBHT-MLQXEOBQSA-N. The full InChI is InChI=1S/2C22H24F3N3O2.C17H11BrF3NO2.C15H20N2O2.C10H9BrO2.2C7H7NO.C6H13N.C5H12N2/c2*1-27-6-8-28(9-7-27)19-12-14-10-15(21(29)16(14)13-20(19)30-2)11-18-17(22(23,24)25)4-3-5-26-18;1-24-15-8-11-9(6-13(15)18)5-10(16(11)23)7-14-12(17(19,20)21)3-2-4-22-14;1-16-5-7-17(8-6-16)13-9-11-3-4-14(18)12(11)10-15(13)19-2;1-13-10-5-7-6(4-8(10)11)2-3-9(7)12;2*1-6-3-2-4-8-7(6)5-9;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7/h2*3-5,12-13,15H,6-11H2,1-2H3;2-4,6-8H,5H2,1H3;9-10H,3-8H2,1-2H3;4-5H,2-3H2,1H3;2*2-5H,1H3;2-6H2,1H3;6H,2-5H2,1H3/b;;10-7+;;;;;;.

What are the key properties of 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde)?

Where does this data come from?

All data for 5-bromo-6-methoxy-2,3-dihydroinden-1-one;(2E)-5-bromo-6-methoxy-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-one;bis(6-methoxy-5-(4-methylpiperazin-1-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one);1-methylpiperazine;1-methylpiperidine;bis(3-methylpyridine-2-carbaldehyde) is sourced from PubChem (CID 159265622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).