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

C24H24F2N4O2 — CID 58694203

IUPAC1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C24H24F2N4O2/c1-2-11-28-24(31)29-17-7-5-16(6-8-17)22-20(13-27)19-10-9-18(32-23(25)26)12-21(19)30(22)14-15-3-4-15/h5-10,12,15,23H,2-4,11,14H2,1H3,(H2,28,29,31)
InChIKeyPOFRZRCQTRFKIU-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.72
Rot. Bonds8

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

1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea (PubChem CID 58694203) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea
PubChem CID58694203
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C24H24F2N4O2/c1-2-11-28-24(31)29-17-7-5-16(6-8-17)22-20(13-27)19-10-9-18(32-23(25)26)12-21(19)30(22)14-15-3-4-15/h5-10,12,15,23H,2-4,11,14H2,1H3,(H2,28,29,31)
InChIKeyPOFRZRCQTRFKIU-UHFFFAOYSA-N
XLogP5.72
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.72
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-propylurea?
The IUPAC name of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea (CID 58694203) is 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is POFRZRCQTRFKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-2-11-28-24(31)29-17-7-5-16(6-8-17)22-20(13-27)19-10-9-18(32-23(25)26)12-21(19)30(22)14-15-3-4-15/h5-10,12,15,23H,2-4,11,14H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea?
1-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]-3-propylurea has a molecular weight of 438.48 g/mol, XLogP of 5.72, 8 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-propylurea is sourced from PubChem (CID 58694203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).