1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

C32H31FN4O3 — CID 59426091

IUPAC1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O3/c1-20(21-2-6-23(33)7-3-21)35-32(38)36-24-8-4-22(5-9-24)31-29(19-34)28-13-12-27(40-26-14-16-39-17-15-26)18-30(28)37(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H2,35,36,38)
InChIKeyGMUFHIDHDRPFON-UHFFFAOYSA-N
MW538.62 g/mol
LogP7.09
Rot. Bonds7

About 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 59426091) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
PubChem CID59426091
Molecular FormulaC32H31FN4O3
Molecular Weight538.62 g/mol
Exact Mass538.24
IUPAC Name1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O3/c1-20(21-2-6-23(33)7-3-21)35-32(38)36-24-8-4-22(5-9-24)31-29(19-34)28-13-12-27(40-26-14-16-39-17-15-26)18-30(28)37(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H2,35,36,38)
InChIKeyGMUFHIDHDRPFON-UHFFFAOYSA-N
XLogP7.09
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (CID 59426091) is 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is CC(NC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
The InChIKey is GMUFHIDHDRPFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3/c1-20(21-2-6-23(33)7-3-21)35-32(38)36-24-8-4-22(5-9-24)31-29(19-34)28-13-12-27(40-26-14-16-39-17-15-26)18-30(28)37(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H2,35,36,38).
What are the key properties of 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?
1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 538.62 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 59426091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).