1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea

C23H22F2N4O — CID 54182810

IUPAC1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1
InChIInChI=1S/C23H22F2N4O/c24-20-5-3-16(12-21(20)25)28-23(30)27-15-4-6-22-18(11-15)19(13-26-22)14-7-9-29-8-1-2-17(29)10-14/h3-7,11-13,17,26H,1-2,8-10H2,(H2,27,28,30)
InChIKeyPDADFAXMHYDNCY-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.34
Rot. Bonds3

About 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea

1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea (PubChem CID 54182810) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea
PubChem CID54182810
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1
InChIInChI=1S/C23H22F2N4O/c24-20-5-3-16(12-21(20)25)28-23(30)27-15-4-6-22-18(11-15)19(13-26-22)14-7-9-29-8-1-2-17(29)10-14/h3-7,11-13,17,26H,1-2,8-10H2,(H2,27,28,30)
InChIKeyPDADFAXMHYDNCY-UHFFFAOYSA-N
XLogP5.34
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea (CID 54182810) is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(F)c(F)c1)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1.
What is the InChIKey of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea?
The InChIKey is PDADFAXMHYDNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-20-5-3-16(12-21(20)25)28-23(30)27-15-4-6-22-18(11-15)19(13-26-22)14-7-9-29-8-1-2-17(29)10-14/h3-7,11-13,17,26H,1-2,8-10H2,(H2,27,28,30).
What are the key properties of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea?
1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea has a molecular weight of 408.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 54182810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).