1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H23F3N4O2 — CID 143184930

IUPAC1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCn1c(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C27H23F3N4O2/c1-3-12-34-24-11-10-21(36-2)15-22(24)23(16-31)25(34)17-6-4-8-19(13-17)32-26(35)33-20-9-5-7-18(14-20)27(28,29)30/h4-11,13-15H,3,12H2,1-2H3,(H2,32,33,35)
InChIKeyPVUJFWBWNCOBCT-UHFFFAOYSA-N
MW492.50 g/mol
LogP7.26
Rot. Bonds6

About 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 143184930) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID143184930
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCn1c(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C27H23F3N4O2/c1-3-12-34-24-11-10-21(36-2)15-22(24)23(16-31)25(34)17-6-4-8-19(13-17)32-26(35)33-20-9-5-7-18(14-20)27(28,29)30/h4-11,13-15H,3,12H2,1-2H3,(H2,32,33,35)
InChIKeyPVUJFWBWNCOBCT-UHFFFAOYSA-N
XLogP7.26
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58694031
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
N-[3-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]methanesulfonamide
CID 58694205
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
propyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143183965
1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 59576516
ethyl N-[3-(3-cyano-6-methoxy-1-methylindol-2-yl)phenyl]carbamate
CID 143185175
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
CID 58694419
2-[3-(butylaminosulfanylamino)phenyl]-6-methoxy-1-propylindole-3-carbonitrile
CID 143184363
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea;molecular hydrogen
CID 143184904

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 143184930) is 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCCn1c(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C#N)c2cc(OC)ccc21.
What is the InChIKey of 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PVUJFWBWNCOBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-3-12-34-24-11-10-21(36-2)15-22(24)23(16-31)25(34)17-6-4-8-19(13-17)32-26(35)33-20-9-5-7-18(14-20)27(28,29)30/h4-11,13-15H,3,12H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 492.50 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143184930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).