ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid

C24H34N4O2 — CID 143172457

IUPACethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid
SMILESC=C(/N=C\C(=C/C)C(=O)O)N1CCC(NCc2cn(C)c3ccccc23)CC1.CC
InChIInChI=1S/C22H28N4O2.C2H6/c1-4-17(22(27)28)13-23-16(2)26-11-9-19(10-12-26)24-14-18-15-25(3)21-8-6-5-7-20(18)21;1-2/h4-8,13,15,19,24H,2,9-12,14H2,1,3H3,(H,27,28);1-2H3/b17-4+,23-13-;
InChIKeyDOSRAJSTSDWGEF-FYKHCNCSSA-N
MW410.56 g/mol
LogP4.33
Rot. Bonds7

About ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid

ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid (PubChem CID 143172457) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid.

Molecular Properties

Compound Nameethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid
PubChem CID143172457
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Nameethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid
SMILESC=C(/N=C\C(=C/C)C(=O)O)N1CCC(NCc2cn(C)c3ccccc23)CC1.CC
InChIInChI=1S/C22H28N4O2.C2H6/c1-4-17(22(27)28)13-23-16(2)26-11-9-19(10-12-26)24-14-18-15-25(3)21-8-6-5-7-20(18)21;1-2/h4-8,13,15,19,24H,2,9-12,14H2,1,3H3,(H,27,28);1-2H3/b17-4+,23-13-;
InChIKeyDOSRAJSTSDWGEF-FYKHCNCSSA-N
XLogP4.33
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid?
The IUPAC name of ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid (CID 143172457) is ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid.
What is the SMILES notation for ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid?
The canonical SMILES for ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid is C=C(/N=C\C(=C/C)C(=O)O)N1CCC(NCc2cn(C)c3ccccc23)CC1.CC.
What is the InChIKey of ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid?
The InChIKey is DOSRAJSTSDWGEF-FYKHCNCSSA-N. The full InChI is InChI=1S/C22H28N4O2.C2H6/c1-4-17(22(27)28)13-23-16(2)26-11-9-19(10-12-26)24-14-18-15-25(3)21-8-6-5-7-20(18)21;1-2/h4-8,13,15,19,24H,2,9-12,14H2,1,3H3,(H,27,28);1-2H3/b17-4+,23-13-;.
What are the key properties of ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid?
ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid has a molecular weight of 410.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-[(Z)-1-[4-[(1-methylindol-3-yl)methylamino]piperidin-1-yl]ethenyliminomethyl]but-2-enoic acid is sourced from PubChem (CID 143172457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).