1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea

C26H28N4O3 — CID 59426368

IUPAC1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCOCC4)cc3)n(C3CC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-2-33-21-9-10-22-23(16-27)25(30(20-7-8-20)24(22)15-21)17-3-5-18(6-4-17)28-26(31)29-19-11-13-32-14-12-19/h3-6,9-10,15,19-20H,2,7-8,11-14H2,1H3,(H2,28,29,31)
InChIKeyZHRLNSANSMJASE-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea

1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea (PubChem CID 59426368) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
PubChem CID59426368
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCOCC4)cc3)n(C3CC3)c2c1
InChIInChI=1S/C26H28N4O3/c1-2-33-21-9-10-22-23(16-27)25(30(20-7-8-20)24(22)15-21)17-3-5-18(6-4-17)28-26(31)29-19-11-13-32-14-12-19/h3-6,9-10,15,19-20H,2,7-8,11-14H2,1H3,(H2,28,29,31)
InChIKeyZHRLNSANSMJASE-UHFFFAOYSA-N
XLogP5.21
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea with MolForge

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Related Compounds

1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 59425775
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
CID 59425780
1-[4-[3-cyano-1-cyclobutyl-6-[2-(tetrazolidin-5-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59430487
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
1-[4-[3-cyano-1-cyclopropyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59430479
1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 59426201
1-cyclopropylethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425516
[(2S)-butan-2-yl] N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59606515
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea (CID 59426368) is 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea is CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCOCC4)cc3)n(C3CC3)c2c1.
What is the InChIKey of 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea?
The InChIKey is ZHRLNSANSMJASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-33-21-9-10-22-23(16-27)25(30(20-7-8-20)24(22)15-21)17-3-5-18(6-4-17)28-26(31)29-19-11-13-32-14-12-19/h3-6,9-10,15,19-20H,2,7-8,11-14H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea?
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea has a molecular weight of 444.54 g/mol, XLogP of 5.21, 6 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-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 59426368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).