methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate

C29H36N4O2 — CID 123543108

IUPACmethyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN1CCCC1
InChIInChI=1S/C29H36N4O2/c1-20(2)35-28-13-10-22(18-23(28)19-30)29(34-4)32-21(3)24-8-7-9-26-25(24)11-12-27(26)31-14-17-33-15-5-6-16-33/h7-10,13,18,20,27,31H,3,5-6,11-12,14-17H2,1-2,4H3/b32-29-
InChIKeyBXLWJEILWZYMEB-OVXWJCGASA-N
MW472.63 g/mol
LogP5.08
Rot. Bonds9

About methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate

methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate (PubChem CID 123543108) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
PubChem CID123543108
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Namemethyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN1CCCC1
InChIInChI=1S/C29H36N4O2/c1-20(2)35-28-13-10-22(18-23(28)19-30)29(34-4)32-21(3)24-8-7-9-26-25(24)11-12-27(26)31-14-17-33-15-5-6-16-33/h7-10,13,18,20,27,31H,3,5-6,11-12,14-17H2,1-2,4H3/b32-29-
InChIKeyBXLWJEILWZYMEB-OVXWJCGASA-N
XLogP5.08
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?
The IUPAC name of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate (CID 123543108) is methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate.
What is the SMILES notation for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?
The canonical SMILES for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCCN1CCCC1.
What is the InChIKey of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?
The InChIKey is BXLWJEILWZYMEB-OVXWJCGASA-N. The full InChI is InChI=1S/C29H36N4O2/c1-20(2)35-28-13-10-22(18-23(28)19-30)29(34-4)32-21(3)24-8-7-9-26-25(24)11-12-27(26)31-14-17-33-15-5-6-16-33/h7-10,13,18,20,27,31H,3,5-6,11-12,14-17H2,1-2,4H3/b32-29-.
What are the key properties of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?
methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate has a molecular weight of 472.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate is sourced from PubChem (CID 123543108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).