N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane

C27H33Cl2F2N2O3P — CID 145206419

IUPACN-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane
SMILESCOC.Cc1cc(C(F)(F)P)cc2c1cc(Cc1c(Cl)ccc(CC(C=O)CCCNC=O)c1Cl)n2C
InChIInChI=1S/C25H27Cl2F2N2O2P.C2H6O/c1-15-8-18(25(28,29)34)10-23-20(15)11-19(31(23)2)12-21-22(26)6-5-17(24(21)27)9-16(13-32)4-3-7-30-14-33;1-3-2/h5-6,8,10-11,13-14,16H,3-4,7,9,12,34H2,1-2H3,(H,30,33);1-2H3
InChIKeyKCKAZBXNEVJZMM-UHFFFAOYSA-N
MW573.45 g/mol
LogP6.46
Rot. Bonds11

About N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane

N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane (PubChem CID 145206419) has the molecular formula C27H33Cl2F2N2O3P and a molecular weight of 573.45 g/mol. Its IUPAC name is N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane.

Molecular Properties

Compound NameN-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane
PubChem CID145206419
Molecular FormulaC27H33Cl2F2N2O3P
Molecular Weight573.45 g/mol
Exact Mass572.16
IUPAC NameN-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane
SMILESCOC.Cc1cc(C(F)(F)P)cc2c1cc(Cc1c(Cl)ccc(CC(C=O)CCCNC=O)c1Cl)n2C
InChIInChI=1S/C25H27Cl2F2N2O2P.C2H6O/c1-15-8-18(25(28,29)34)10-23-20(15)11-19(31(23)2)12-21-22(26)6-5-17(24(21)27)9-16(13-32)4-3-7-30-14-33;1-3-2/h5-6,8,10-11,13-14,16H,3-4,7,9,12,34H2,1-2H3,(H,30,33);1-2H3
InChIKeyKCKAZBXNEVJZMM-UHFFFAOYSA-N
XLogP6.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[3-[(6-amino-1,4-dimethylindol-2-yl)methyl]-2,4-dichlorophenyl]ethoxy]ethyl]formamide
CID 146493703
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
CID 146493665
(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
CID 172681222
(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
CID 162597743
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 162613850
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026
2-[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]-2-oxo-1-pyridinyl]propanoic acid
CID 175859441
3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
CID 145206684
N-[5-[2,4-dichloro-3-[(6-cyano-1,4-dimethylbenzimidazol-2-yl)methyl]phenyl]-3-methoxypentyl]formamide
CID 146493989
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane?
The IUPAC name of N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane (CID 145206419) is N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane.
What is the SMILES notation for N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane?
The canonical SMILES for N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane is COC.Cc1cc(C(F)(F)P)cc2c1cc(Cc1c(Cl)ccc(CC(C=O)CCCNC=O)c1Cl)n2C.
What is the InChIKey of N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane?
The InChIKey is KCKAZBXNEVJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F2N2O2P.C2H6O/c1-15-8-18(25(28,29)34)10-23-20(15)11-19(31(23)2)12-21-22(26)6-5-17(24(21)27)9-16(13-32)4-3-7-30-14-33;1-3-2/h5-6,8,10-11,13-14,16H,3-4,7,9,12,34H2,1-2H3,(H,30,33);1-2H3.
What are the key properties of N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane?
N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane has a molecular weight of 573.45 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,4-dichloro-3-[[6-[difluoro(phosphanyl)methyl]-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-5-oxopentyl]formamide;methoxymethane is sourced from PubChem (CID 145206419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).