[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate

C28H38N4O5 — CID 162463565

IUPAC[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate
SMILESCCn1cc(C(=O)/C(CC2CCNCC2)=N/OC(C)=O)c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21
InChIInChI=1S/C28H38N4O5/c1-5-31-18-23(26(34)24(30-37-19(2)33)16-20-8-10-29-11-9-20)22-17-21(6-7-25(22)31)27(35)28(3,4)32-12-14-36-15-13-32/h6-7,17-18,20,29H,5,8-16H2,1-4H3/b30-24+
InChIKeyMUNOMKTXRRSYHW-BGABXYSRSA-N
MW510.64 g/mol
LogP3.45
Rot. Bonds9

About [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate

[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate (PubChem CID 162463565) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate
PubChem CID162463565
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate
SMILESCCn1cc(C(=O)/C(CC2CCNCC2)=N/OC(C)=O)c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21
InChIInChI=1S/C28H38N4O5/c1-5-31-18-23(26(34)24(30-37-19(2)33)16-20-8-10-29-11-9-20)22-17-21(6-7-25(22)31)27(35)28(3,4)32-12-14-36-15-13-32/h6-7,17-18,20,29H,5,8-16H2,1-4H3/b30-24+
InChIKeyMUNOMKTXRRSYHW-BGABXYSRSA-N
XLogP3.45
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463486
[(Z)-[1-chloro-2-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-oxoethylidene]amino] acetate
CID 162463656
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 162463488
[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate
CID 162463492
[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463529
(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
CID 162463508
[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463671
1-[9-[6-[3,6-bis(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-9-yl]hexyl]-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 147279246
methyl 2-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-ethylcarbazol-3-yl]-2-oxoacetate
CID 146289937
2-methyl-1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9-octylcarbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 4175151
[(E)-[1-[1-ethyl-5-(1-hydroxycyclohexanecarbonyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463589
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate (CID 162463565) is [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate is CCn1cc(C(=O)/C(CC2CCNCC2)=N/OC(C)=O)c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21.
What is the InChIKey of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate?
The InChIKey is MUNOMKTXRRSYHW-BGABXYSRSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-5-31-18-23(26(34)24(30-37-19(2)33)16-20-8-10-29-11-9-20)22-17-21(6-7-25(22)31)27(35)28(3,4)32-12-14-36-15-13-32/h6-7,17-18,20,29H,5,8-16H2,1-4H3/b30-24+.
What are the key properties of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate?
[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate has a molecular weight of 510.64 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-3-piperidin-4-ylpropan-2-ylidene]amino] acetate is sourced from PubChem (CID 162463565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).