(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)

C34H46Cl2N4O6 — CID 6442705

IUPAC(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)
SMILESCCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.CCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C15H21ClN2O.C4H4O4/c2*1-4-9-19-13-6-5-12-14(15(13)16)11(10-17-12)7-8-18(2)3;5-3(6)1-2-4(7)8/h2*5-6,10,17H,4,7-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDMVXZPOKLOHYDW-WXXKFALUSA-N
MW677.67 g/mol
LogP7.14
Rot. Bonds14

About (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)

(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine) (PubChem CID 6442705) has the molecular formula C34H46Cl2N4O6 and a molecular weight of 677.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)
PubChem CID6442705
Molecular FormulaC34H46Cl2N4O6
Molecular Weight677.67 g/mol
Exact Mass676.28
IUPAC Name(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)
SMILESCCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.CCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C15H21ClN2O.C4H4O4/c2*1-4-9-19-13-6-5-12-14(15(13)16)11(10-17-12)7-8-18(2)3;5-3(6)1-2-4(7)8/h2*5-6,10,17H,4,7-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyDMVXZPOKLOHYDW-WXXKFALUSA-N
XLogP7.14
TPSA131.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine) (CID 6442705) is (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine) is CCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.CCCOc1ccc2[nH]cc(CCN(C)C)c2c1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)?
The InChIKey is DMVXZPOKLOHYDW-WXXKFALUSA-N. The full InChI is InChI=1S/2C15H21ClN2O.C4H4O4/c2*1-4-9-19-13-6-5-12-14(15(13)16)11(10-17-12)7-8-18(2)3;5-3(6)1-2-4(7)8/h2*5-6,10,17H,4,7-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine)?
(E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine) has a molecular weight of 677.67 g/mol, XLogP of 7.14, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-(4-chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine) is sourced from PubChem (CID 6442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).