ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate

C21H24N2O3 — CID 162752472

IUPACethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(C#N)CCC1
InChIInChI=1S/C21H24N2O3/c1-2-26-20(24)19-13-17-12-16(15-6-10-25-11-7-15)4-5-18(17)23(19)21(14-22)8-3-9-21/h4-5,12-13,15H,2-3,6-11H2,1H3
InChIKeyFELDANFIFMKYRK-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.11
Rot. Bonds4

About ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate

ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate (PubChem CID 162752472) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
PubChem CID162752472
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(C#N)CCC1
InChIInChI=1S/C21H24N2O3/c1-2-26-20(24)19-13-17-12-16(15-6-10-25-11-7-15)4-5-18(17)23(19)21(14-22)8-3-9-21/h4-5,12-13,15H,2-3,6-11H2,1H3
InChIKeyFELDANFIFMKYRK-UHFFFAOYSA-N
XLogP4.11
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
CID 166986443
ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 156821165
ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
CID 178096391
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 1-[(1S,2S)-1-carbamoyl-2-methylcyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289005
ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177288686
ethyl 1-[(1S,2S)-1-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)-2-methylcyclopropyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177358965
ethyl 1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289025
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carbonitrile
CID 166986428
ethyl 2-cyclopropyl-1-[2-(4-methyloxocan-5-yl)ethyl]indole-5-carboxylate
CID 123723847

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate (CID 162752472) is ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1C1(C#N)CCC1.
What is the InChIKey of ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate?
The InChIKey is FELDANFIFMKYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-26-20(24)19-13-17-12-16(15-6-10-25-11-7-15)4-5-18(17)23(19)21(14-22)8-3-9-21/h4-5,12-13,15H,2-3,6-11H2,1H3.
What are the key properties of ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate?
ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate is sourced from PubChem (CID 162752472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).