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

C23H22F2N4O2 — CID 58694102

IUPAC1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H22F2N4O2/c1-2-27-23(30)28-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)29(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H2,27,28,30)
InChIKeyBDBYUDZOTCRCIU-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.33
Rot. Bonds7

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

1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea (PubChem CID 58694102) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea
PubChem CID58694102
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H22F2N4O2/c1-2-27-23(30)28-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)29(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H2,27,28,30)
InChIKeyBDBYUDZOTCRCIU-UHFFFAOYSA-N
XLogP5.33
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea (CID 58694102) is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.
What is the InChIKey of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea?
The InChIKey is BDBYUDZOTCRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-2-27-23(30)28-16-7-5-15(6-8-16)21-19(12-26)18-10-9-17(31-22(24)25)11-20(18)29(21)13-14-3-4-14/h5-11,14,22H,2-4,13H2,1H3,(H2,27,28,30).
What are the key properties of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea?
1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea has a molecular weight of 424.45 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 58694102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).