ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

C23H21F2N3O3 — CID 58694483

IUPACethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H21F2N3O3/c1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H,27,29)
InChIKeyVQLNYAJASGPEIF-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.76
Rot. Bonds7

About ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 58694483) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID58694483
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H21F2N3O3/c1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H,27,29)
InChIKeyVQLNYAJASGPEIF-UHFFFAOYSA-N
XLogP5.76
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(fluoromethoxy)indol-2-yl]phenyl]carbamate
CID 58039115
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
CID 59430592
methylcyclopropane;propan-2-yl N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]carbamate
CID 143185522
benzyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-methylperoxyindol-2-yl]phenyl]carbamate
CID 88979329
propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
CID 143184657
N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]cyclopropanesulfonamide;2-fluoroethyl N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate;2-methoxyethyl N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate
CID 161097153
ethyl N-[4-[3-cyano-1-ethyl-6-(3-piperidin-1-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 58694260
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
2-fluoroethyl N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate;2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;2-methoxyethyl N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[3-cyano-6-(difluoromethoxy)-1-propylindol-2-yl]phenyl]carbamate
CID 157420704
[4-[1-(cyclopropylmethyl)-6-ethoxy-3-fluoroindol-2-yl]phenyl]carbamic acid
CID 141210495
methyl N-[3-[3-amino-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 70844450
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-pyridin-2-ylindol-2-yl]phenyl]carbamate
CID 59430504

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (CID 58694483) is ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.
What is the InChIKey of ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is VQLNYAJASGPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-2-30-23(29)27-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)28(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H,27,29).
What are the key properties of ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 425.44 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 58694483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).