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

C30H43N3O5S — CID 162463486

IUPAC[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
SMILESCCCCCCC(=O)O/N=C(\CCCS)C(=O)c1cn(CC)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc12
InChIInChI=1S/C30H43N3O5S/c1-5-7-8-9-12-27(34)38-31-25(11-10-19-39)28(35)24-21-32(6-2)26-14-13-22(20-23(24)26)29(36)30(3,4)33-15-17-37-18-16-33/h13-14,20-21,39H,5-12,15-19H2,1-4H3/b31-25+
InChIKeyJRBCNFVNWKKDLE-QCKNELIISA-N
MW557.76 g/mol
LogP5.72
Rot. Bonds15

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

[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (PubChem CID 162463486) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.

Molecular Properties

Compound Name[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
PubChem CID162463486
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Name[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
SMILESCCCCCCC(=O)O/N=C(\CCCS)C(=O)c1cn(CC)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc12
InChIInChI=1S/C30H43N3O5S/c1-5-7-8-9-12-27(34)38-31-25(11-10-19-39)28(35)24-21-32(6-2)26-14-13-22(20-23(24)26)29(36)30(3,4)33-15-17-37-18-16-33/h13-14,20-21,39H,5-12,15-19H2,1-4H3/b31-25+
InChIKeyJRBCNFVNWKKDLE-QCKNELIISA-N
XLogP5.72
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate with MolForge

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Related Compounds

[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463671
[(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
[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463529
[(E)-1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]oct-7-enylideneamino] benzoate
CID 162463492
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-[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
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate
CID 123642792
(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
CID 162463508
[(Z)-[1-chloro-2-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-oxoethylidene]amino] acetate
CID 162463656
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996

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-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The IUPAC name of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate (CID 162463486) is [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate.
What is the SMILES notation for [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The canonical SMILES for [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate is CCCCCCC(=O)O/N=C(\CCCS)C(=O)c1cn(CC)c2ccc(C(=O)C(C)(C)N3CCOCC3)cc12.
What is the InChIKey of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
The InChIKey is JRBCNFVNWKKDLE-QCKNELIISA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-5-7-8-9-12-27(34)38-31-25(11-10-19-39)28(35)24-21-32(6-2)26-14-13-22(20-23(24)26)29(36)30(3,4)33-15-17-37-18-16-33/h13-14,20-21,39H,5-12,15-19H2,1-4H3/b31-25+.
What are the key properties of [(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate?
[(E)-[1-[1-ethyl-5-(2-methyl-2-morpholin-4-ylpropanoyl)indol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate has a molecular weight of 557.76 g/mol, XLogP of 5.72, 15 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-5-sulfanylpentan-2-ylidene]amino] heptanoate is sourced from PubChem (CID 162463486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).