1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H21F3N4O2 — CID 58694031

IUPAC1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1c(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C26H21F3N4O2/c1-3-33-23-11-10-20(35-2)14-21(23)22(15-30)24(33)16-6-4-8-18(12-16)31-25(34)32-19-9-5-7-17(13-19)26(27,28)29/h4-14H,3H2,1-2H3,(H2,31,32,34)
InChIKeySUUFJSDKGUCOGQ-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.87
Rot. Bonds5

About 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58694031) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58694031
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1c(-c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C#N)c2cc(OC)ccc21
InChIInChI=1S/C26H21F3N4O2/c1-3-33-23-11-10-20(35-2)14-21(23)22(15-30)24(33)16-6-4-8-18(12-16)31-25(34)32-19-9-5-7-17(13-19)26(27,28)29/h4-14H,3H2,1-2H3,(H2,31,32,34)
InChIKeySUUFJSDKGUCOGQ-UHFFFAOYSA-N
XLogP6.87
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[3-(3-cyano-5-methoxy-1-propylindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143184930
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
4-(3-cyano-1-ethyl-5-methoxyindol-2-yl)-N-methylbenzamide
CID 58694115
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
1-[3-(3-cyano-6-methoxy-1-propan-2-ylindol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 59576516
2-(4-ethoxyphenyl)-1-ethyl-5-methoxyindole-3-carbonitrile
CID 58694355
(2-methylideneoxolan-3-yl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 143184279
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
CID 58039098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58694031) is 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCn1c(-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-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SUUFJSDKGUCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-3-33-23-11-10-20(35-2)14-21(23)22(15-30)24(33)16-6-4-8-18(12-16)31-25(34)32-19-9-5-7-17(13-19)26(27,28)29/h4-14H,3H2,1-2H3,(H2,31,32,34).
What are the key properties of 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 478.47 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58694031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).