(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine

C23H26N2O5 — CID 155531081

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine
SMILESCN(C)CCn1ccc2c(OCc3ccccc3)cccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O.C4H4O4/c1-20(2)13-14-21-12-11-17-18(21)9-6-10-19(17)22-15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-12H,13-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRGVAVLCOONBWRG-WLHGVMLRSA-N
MW410.47 g/mol
LogP3.49
Rot. Bonds8

About (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine

(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine (PubChem CID 155531081) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine
PubChem CID155531081
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine
SMILESCN(C)CCn1ccc2c(OCc3ccccc3)cccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2O.C4H4O4/c1-20(2)13-14-21-12-11-17-18(21)9-6-10-19(17)22-15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-12H,13-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRGVAVLCOONBWRG-WLHGVMLRSA-N
XLogP3.49
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine (CID 155531081) is (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine is CN(C)CCn1ccc2c(OCc3ccccc3)cccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine?
The InChIKey is RGVAVLCOONBWRG-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2O.C4H4O4/c1-20(2)13-14-21-12-11-17-18(21)9-6-10-19(17)22-15-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-12H,13-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine?
(E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine has a molecular weight of 410.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-2-(4-phenylmethoxyindol-1-yl)ethanamine is sourced from PubChem (CID 155531081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).