1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea

C28H34N4O3 — CID 59425082

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
SMILESCCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12
InChIInChI=1S/C28H34N4O3/c1-3-34-23-15-16-24-25(18-29-35-4-2)27(32(26(24)17-23)22-9-6-10-22)19-11-13-21(14-12-19)31-28(33)30-20-7-5-8-20/h11-18,20,22H,3-10H2,1-2H3,(H2,30,31,33)
InChIKeyNPYWLBVXCFDXLX-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.48
Rot. Bonds9

About 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea (PubChem CID 59425082) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
PubChem CID59425082
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
SMILESCCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12
InChIInChI=1S/C28H34N4O3/c1-3-34-23-15-16-24-25(18-29-35-4-2)27(32(26(24)17-23)22-9-6-10-22)19-11-13-21(14-12-19)31-28(33)30-20-7-5-8-20/h11-18,20,22H,3-10H2,1-2H3,(H2,30,31,33)
InChIKeyNPYWLBVXCFDXLX-UHFFFAOYSA-N
XLogP6.48
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59606464
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
CID 59425780
1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
CID 91436088
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea
CID 70844101
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-1H-pyrazol-5-yl)indol-2-yl]phenyl]urea
CID 59426317
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-ethoxyindol-2-yl]phenyl]urea
CID 59430547
1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen
CID 143511125
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425421
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425514

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea (CID 59425082) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea is CCON=Cc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea?
The InChIKey is NPYWLBVXCFDXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-3-34-23-15-16-24-25(18-29-35-4-2)27(32(26(24)17-23)22-9-6-10-22)19-11-13-21(14-12-19)31-28(33)30-20-7-5-8-20/h11-18,20,22H,3-10H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea has a molecular weight of 474.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea is sourced from PubChem (CID 59425082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).