ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate

C21H27N3O4 — CID 166986443

IUPACethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(/C(N)=N/O)CCC1
InChIInChI=1S/C21H27N3O4/c1-2-28-19(25)18-13-16-12-15(14-6-10-27-11-7-14)4-5-17(16)24(18)21(8-3-9-21)20(22)23-26/h4-5,12-14,26H,2-3,6-11H2,1H3,(H2,22,23)
InChIKeyJTHBMTFDNGVHLR-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.34
Rot. Bonds5

About ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate

ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate (PubChem CID 166986443) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
PubChem CID166986443
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(/C(N)=N/O)CCC1
InChIInChI=1S/C21H27N3O4/c1-2-28-19(25)18-13-16-12-15(14-6-10-27-11-7-14)4-5-17(16)24(18)21(8-3-9-21)20(22)23-26/h4-5,12-14,26H,2-3,6-11H2,1H3,(H2,22,23)
InChIKeyJTHBMTFDNGVHLR-UHFFFAOYSA-N
XLogP3.34
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate (CID 166986443) is ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(/C(N)=N/O)CCC1.
What is the InChIKey of ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate?
The InChIKey is JTHBMTFDNGVHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-28-19(25)18-13-16-12-15(14-6-10-27-11-7-14)4-5-17(16)24(18)21(8-3-9-21)20(22)23-26/h4-5,12-14,26H,2-3,6-11H2,1H3,(H2,22,23).
What are the key properties of ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate?
ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166986443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).