1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone

C28H27Cl4N3O2 — CID 170795126

IUPAC1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)N2CCc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C28H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-21-12-18(19-2-4-22(29)23(30)13-19)3-5-27(21)37-17-28(36)35-7-6-20-14-24(31)25(32)15-26(20)35/h2-5,12-15H,6-11,16-17H2,1H3
InChIKeyWLMTWRRGOJGGMJ-UHFFFAOYSA-N
MW579.36 g/mol
LogP6.68
Rot. Bonds6

About 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone

1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone (PubChem CID 170795126) has the molecular formula C28H27Cl4N3O2 and a molecular weight of 579.36 g/mol. Its IUPAC name is 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
PubChem CID170795126
Molecular FormulaC28H27Cl4N3O2
Molecular Weight579.36 g/mol
Exact Mass577.09
IUPAC Name1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)N2CCc3cc(Cl)c(Cl)cc32)CC1
InChIInChI=1S/C28H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-21-12-18(19-2-4-22(29)23(30)13-19)3-5-27(21)37-17-28(36)35-7-6-20-14-24(31)25(32)15-26(20)35/h2-5,12-15H,6-11,16-17H2,1H3
InChIKeyWLMTWRRGOJGGMJ-UHFFFAOYSA-N
XLogP6.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.36
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795117
N-(1,3-benzothiazol-6-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795149
N-[(3,4-dichlorophenyl)methyl]-2-[2-[(4-methylpiperazin-1-yl)methyl]-4-(2,4,6-trichlorophenyl)phenoxy]acetamide
CID 170795104
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 45201213
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
CID 170425534
2-(2-chlorophenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
CID 823401
1-[2-(2,4,5-trichlorophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 27316873
2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 129490857
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
2-(2,4-difluorophenoxy)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 31754660
2-(2-chlorophenoxy)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24655671
1-[2-(2-bromophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55448423

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The IUPAC name of 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone (CID 170795126) is 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone.
What is the SMILES notation for 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The canonical SMILES for 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCC(=O)N2CCc3cc(Cl)c(Cl)cc32)CC1.
What is the InChIKey of 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The InChIKey is WLMTWRRGOJGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl4N3O2/c1-33-8-10-34(11-9-33)16-21-12-18(19-2-4-22(29)23(30)13-19)3-5-27(21)37-17-28(36)35-7-6-20-14-24(31)25(32)15-26(20)35/h2-5,12-15H,6-11,16-17H2,1H3.
What are the key properties of 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone has a molecular weight of 579.36 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone is sourced from PubChem (CID 170795126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).