N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

C52H47F4N3O5 — CID 123848222

IUPACN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(OC(C)(F)F)cc2)c2ccccc12.COCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12
InChIInChI=1S/C27H25F2NO2.C25H22F2N2O3/c1-18(2)21-8-4-5-9-22(21)24-17-30(25-11-7-6-10-23(24)25)26(31)16-19-12-14-20(15-13-19)32-27(3,28)29;1-25(26,27)32-19-13-11-18(12-14-19)28-24(30)29-15-22(21-9-5-6-10-23(21)29)20-8-4-3-7-17(20)16-31-2/h4-15,17-18H,16H2,1-3H3;3-15H,16H2,1-2H3,(H,28,30)
InChIKeyMFYDHYHYFCHTRI-UHFFFAOYSA-N
MW869.96 g/mol
LogP13.83
Rot. Bonds12

About N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone

N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (PubChem CID 123848222) has the molecular formula C52H47F4N3O5 and a molecular weight of 869.96 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
PubChem CID123848222
Molecular FormulaC52H47F4N3O5
Molecular Weight869.96 g/mol
Exact Mass869.35
IUPAC NameN-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone
SMILESCC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(OC(C)(F)F)cc2)c2ccccc12.COCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12
InChIInChI=1S/C27H25F2NO2.C25H22F2N2O3/c1-18(2)21-8-4-5-9-22(21)24-17-30(25-11-7-6-10-23(24)25)26(31)16-19-12-14-20(15-13-19)32-27(3,28)29;1-25(26,27)32-19-13-11-18(12-14-19)28-24(30)29-15-22(21-9-5-6-10-23(21)29)20-8-4-3-7-17(20)16-31-2/h4-15,17-18H,16H2,1-3H3;3-15H,16H2,1-2H3,(H,28,30)
InChIKeyMFYDHYHYFCHTRI-UHFFFAOYSA-N
XLogP13.83
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.96
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone with MolForge

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Related Compounds

3-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
CID 59804507
3-(2-ethylphenyl)-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
CID 59804527
3-(2-acetylphenyl)-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
CID 25109396
3-(2-propan-2-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)indole-1-carboxamide
CID 25109392
N-[4-(trifluoromethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59804529
N-(2-fluoro-4-methylphenyl)-3-(2-propan-2-ylphenyl)indole-1-carboxamide;molecular hydrogen
CID 143659408
3-(2-tert-butylphenyl)-N-(4-methylphenyl)indole-1-carboxamide
CID 59804519
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-phenylacetamide
CID 21043279
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30559584
(2S)-2-benzylsulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 40753519
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 87032175

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The IUPAC name of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone (CID 123848222) is N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone.
What is the SMILES notation for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The canonical SMILES for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is CC(C)c1ccccc1-c1cn(C(=O)Cc2ccc(OC(C)(F)F)cc2)c2ccccc12.COCc1ccccc1-c1cn(C(=O)Nc2ccc(OC(C)(F)F)cc2)c2ccccc12.
What is the InChIKey of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
The InChIKey is MFYDHYHYFCHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO2.C25H22F2N2O3/c1-18(2)21-8-4-5-9-22(21)24-17-30(25-11-7-6-10-23(24)25)26(31)16-19-12-14-20(15-13-19)32-27(3,28)29;1-25(26,27)32-19-13-11-18(12-14-19)28-24(30)29-15-22(21-9-5-6-10-23(21)29)20-8-4-3-7-17(20)16-31-2/h4-15,17-18H,16H2,1-3H3;3-15H,16H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone?
N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone has a molecular weight of 869.96 g/mol, XLogP of 13.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethoxy)phenyl]-3-[2-(methoxymethyl)phenyl]indole-1-carboxamide;2-[4-(1,1-difluoroethoxy)phenyl]-1-[3-(2-propan-2-ylphenyl)indol-1-yl]ethanone is sourced from PubChem (CID 123848222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).