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

C25H26F2N4O2 — CID 58694343

IUPAC1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C25H26F2N4O2/c1-2-3-12-29-25(32)30-18-8-6-17(7-9-18)23-21(14-28)20-11-10-19(33-24(26)27)13-22(20)31(23)15-16-4-5-16/h6-11,13,16,24H,2-5,12,15H2,1H3,(H2,29,30,32)
InChIKeyWWAYBXANEQNROB-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.11
Rot. Bonds9

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

1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea (PubChem CID 58694343) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea
PubChem CID58694343
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C25H26F2N4O2/c1-2-3-12-29-25(32)30-18-8-6-17(7-9-18)23-21(14-28)20-11-10-19(33-24(26)27)13-22(20)31(23)15-16-4-5-16/h6-11,13,16,24H,2-5,12,15H2,1H3,(H2,29,30,32)
InChIKeyWWAYBXANEQNROB-UHFFFAOYSA-N
XLogP6.11
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea (CID 58694343) is 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea is CCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.
What is the InChIKey of 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea?
The InChIKey is WWAYBXANEQNROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-2-3-12-29-25(32)30-18-8-6-17(7-9-18)23-21(14-28)20-11-10-19(33-24(26)27)13-22(20)31(23)15-16-4-5-16/h6-11,13,16,24H,2-5,12,15H2,1H3,(H2,29,30,32).
What are the key properties of 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea?
1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea has a molecular weight of 452.51 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]urea is sourced from PubChem (CID 58694343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).