methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

C27H33N3O3 — CID 123285877

IUPACmethyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N(CC)CCO
InChIInChI=1S/C27H33N3O3/c1-6-30(14-15-31)25-12-11-23-22(8-7-9-24(23)25)19(4)29-27(32-5)20-10-13-26(33-18(2)3)21(16-20)17-28/h7-10,13,16,18,25,31H,4,6,11-12,14-15H2,1-3,5H3/b29-27-
InChIKeyACVWTOQSBVOODS-OHYPFYFLSA-N
MW447.58 g/mol
LogP4.71
Rot. Bonds9

About methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate

methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (PubChem CID 123285877) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
PubChem CID123285877
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Namemethyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N(CC)CCO
InChIInChI=1S/C27H33N3O3/c1-6-30(14-15-31)25-12-11-23-22(8-7-9-24(23)25)19(4)29-27(32-5)20-10-13-26(33-18(2)3)21(16-20)17-28/h7-10,13,16,18,25,31H,4,6,11-12,14-15H2,1-3,5H3/b29-27-
InChIKeyACVWTOQSBVOODS-OHYPFYFLSA-N
XLogP4.71
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
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

methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
CID 123792230
5-[3-[1-[bis(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-thiadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 71015087
5-[3-[(1S)-1-[2-hydroxyethyl(propyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344855
[(Z)-[amino-[(1S)-1-[tert-butyl-[2-(dimethylamino)-2-oxoethoxy]carbonylamino]-2,3-dihydro-1H-inden-4-yl]methylidene]amino] 3-cyano-4-propan-2-yloxybenzoate
CID 155759234
(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate
CID 123338643
1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide
CID 123514266
5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile
CID 166737035
5-[1-[[2-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-2-sulfanylideneethylidene]amino]propyl]-2-propan-2-yloxybenzonitrile
CID 123311810
5-[1-[1-[1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]ethylideneamino]ethenyl]-2-(2-methoxyethoxy)benzonitrile
CID 123680945
3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 123934000
5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
CID 134424735
tert-butyl N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 77472225

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate (CID 123285877) is methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N(CC)CCO.
What is the InChIKey of methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is ACVWTOQSBVOODS-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-6-30(14-15-31)25-12-11-23-22(8-7-9-24(23)25)19(4)29-27(32-5)20-10-13-26(33-18(2)3)21(16-20)17-28/h7-10,13,16,18,25,31H,4,6,11-12,14-15H2,1-3,5H3/b29-27-.
What are the key properties of methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate?
methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 447.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-N-[1-[1-[ethyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 123285877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).