(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)

C38H48N4O6 — CID 6447200

IUPAC(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)
SMILESCCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.CCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C17H22N2O.C4H4O4/c2*1-3-8-19-9-6-13(7-10-19)16-12-18-17-5-4-14(20-2)11-15(16)17;5-3(6)1-2-4(7)8/h2*4-6,11-12,18H,3,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUWKIRYCXIFDPJQ-WXXKFALUSA-N
MW656.82 g/mol
LogP7.06
Rot. Bonds10

About (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)

(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole) (PubChem CID 6447200) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)
PubChem CID6447200
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Name(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)
SMILESCCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.CCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C17H22N2O.C4H4O4/c2*1-3-8-19-9-6-13(7-10-19)16-12-18-17-5-4-14(20-2)11-15(16)17;5-3(6)1-2-4(7)8/h2*4-6,11-12,18H,3,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUWKIRYCXIFDPJQ-WXXKFALUSA-N
XLogP7.06
TPSA131.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 57.06
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(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)?
The IUPAC name of (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole) (CID 6447200) is (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole) is CCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.CCCN1CC=C(c2c[nH]c3ccc(OC)cc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)?
The InChIKey is UWKIRYCXIFDPJQ-WXXKFALUSA-N. The full InChI is InChI=1S/2C17H22N2O.C4H4O4/c2*1-3-8-19-9-6-13(7-10-19)16-12-18-17-5-4-14(20-2)11-15(16)17;5-3(6)1-2-4(7)8/h2*4-6,11-12,18H,3,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole)?
(E)-but-2-enedioic acid;bis(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole) has a molecular weight of 656.82 g/mol, XLogP of 7.06, 10 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(5-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole) is sourced from PubChem (CID 6447200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).