ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate

C28H33N5O3 — CID 91436088

IUPACethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12
InChIInChI=1S/C28H33N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27(30)36-17(2)29)18-10-12-20(13-11-18)32-28(34)31-19-6-4-7-19/h10-16,19,21,29-30H,3-9H2,1-2H3,(H2,31,32,34)/b29-17+,30-27-
InChIKeyRBFZFDCDXIIWDM-RMUWJMETSA-N
MW487.60 g/mol
LogP6.45
Rot. Bonds7

About ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate

ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate (PubChem CID 91436088) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate.

Molecular Properties

Compound Nameethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
PubChem CID91436088
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Nameethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12
InChIInChI=1S/C28H33N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27(30)36-17(2)29)18-10-12-20(13-11-18)32-28(34)31-19-6-4-7-19/h10-16,19,21,29-30H,3-9H2,1-2H3,(H2,31,32,34)/b29-17+,30-27-
InChIKeyRBFZFDCDXIIWDM-RMUWJMETSA-N
XLogP6.45
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
CID 59425082
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-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425514
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-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
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-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-[3-amino-1-cyclobutyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 70859284
1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate?
The IUPAC name of ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate (CID 91436088) is ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate.
What is the SMILES notation for ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate?
The canonical SMILES for ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OCC)ccc12.
What is the InChIKey of ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate?
The InChIKey is RBFZFDCDXIIWDM-RMUWJMETSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-35-22-14-15-23-24(16-22)33(21-8-5-9-21)26(25(23)27(30)36-17(2)29)18-10-12-20(13-11-18)32-28(34)31-19-6-4-7-19/h10-16,19,21,29-30H,3-9H2,1-2H3,(H2,31,32,34)/b29-17+,30-27-.
What are the key properties of ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate?
ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate has a molecular weight of 487.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate is sourced from PubChem (CID 91436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).