2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide

C37H42ClFN6O2 — CID 46897246

IUPAC2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
SMILESCN1CCN(C2(c3cccc(F)c3)CCN(CCN(C)C(=O)Cn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1
InChIInChI=1S/C37H42ClFN6O2/c1-40-17-21-44(22-18-40)37(29-6-4-7-30(39)23-29)12-15-42(16-13-37)20-19-41(2)34(46)26-43-14-11-27-9-10-31(24-33(27)43)45-25-28-5-3-8-32(38)35(28)36(45)47/h3-11,14,23-24H,12-13,15-22,25-26H2,1-2H3
InChIKeyFSMOSCDFOYJRPI-UHFFFAOYSA-N
MW657.23 g/mol
LogP5.29
Rot. Bonds8

About 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide

2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide (PubChem CID 46897246) has the molecular formula C37H42ClFN6O2 and a molecular weight of 657.23 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
PubChem CID46897246
Molecular FormulaC37H42ClFN6O2
Molecular Weight657.23 g/mol
Exact Mass656.30
IUPAC Name2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
SMILESCN1CCN(C2(c3cccc(F)c3)CCN(CCN(C)C(=O)Cn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1
InChIInChI=1S/C37H42ClFN6O2/c1-40-17-21-44(22-18-40)37(29-6-4-7-30(39)23-29)12-15-42(16-13-37)20-19-41(2)34(46)26-43-14-11-27-9-10-31(24-33(27)43)45-25-28-5-3-8-32(38)35(28)36(45)47/h3-11,14,23-24H,12-13,15-22,25-26H2,1-2H3
InChIKeyFSMOSCDFOYJRPI-UHFFFAOYSA-N
XLogP5.29
TPSA55.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.23
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide with MolForge

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Related Compounds

(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
CID 77068209
Nalpha-{4-[4-(5-Chloro-2-Methylphenyl)piperazin-1-Yl]-2-Fluorobenzoyl}-N-Pyridin-4-Yl-D-Tryptophanamide
CID 86278574
4-[4-(3-chlorophenyl)piperazin-1-yl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 117986199
4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-(2-pyridin-2-yl-ethyl)-butyramide
CID 44309472
4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-pyridin-2-ylmethyl-butyramide
CID 44309751
(S)-N-[1-((S)-2-Amino-ethylcarbamoyl)-2-pyridin-4-yl-ethyl]-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(2-fluoro-phenyl)-propionamide
CID 44309959
2-(5-((2R,5S)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carbonyl)-6-chloro-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 46232501
US9796741, cmp No. 28
CID 118334296
2-Chloro-N-[(1Z)-1-(1-ethyl-1H-indol-3-YL)-3-(4-methylpiperazin-1-YL)-3-oxoprop-1-EN-2-YL]benzamide
CID 24792881
[5-Chloro-1-[(4-fluorophenyl)methyl]indol-2-yl]-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 155521698
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]ethanone
CID 162662712
(3aS,7aR)-5-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-2-(2-pyridin-4-ylethyl)-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
CID 164621149

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide?
The IUPAC name of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide (CID 46897246) is 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide?
The canonical SMILES for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide is CN1CCN(C2(c3cccc(F)c3)CCN(CCN(C)C(=O)Cn3ccc4ccc(N5Cc6cccc(Cl)c6C5=O)cc43)CC2)CC1.
What is the InChIKey of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide?
The InChIKey is FSMOSCDFOYJRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN6O2/c1-40-17-21-44(22-18-40)37(29-6-4-7-30(39)23-29)12-15-42(16-13-37)20-19-41(2)34(46)26-43-14-11-27-9-10-31(24-33(27)43)45-25-28-5-3-8-32(38)35(28)36(45)47/h3-11,14,23-24H,12-13,15-22,25-26H2,1-2H3.
What are the key properties of 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide?
2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide has a molecular weight of 657.23 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]-N-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 46897246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).