(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine

C24H28N2O5 — CID 6446318

IUPAC(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine
SMILESCOc1ccc2c(c1)c(CNC(C)C)c(C)n2-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-14(2)21-13-19-15(3)22(16-8-6-5-7-9-16)20-11-10-17(23-4)12-18(19)20;5-3(6)1-2-4(7)8/h5-12,14,21H,13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRRWYYAPEFMRTCH-WLHGVMLRSA-N
MW424.50 g/mol
LogP4.16
Rot. Bonds7

About (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine

(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine (PubChem CID 6446318) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine
PubChem CID6446318
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine
SMILESCOc1ccc2c(c1)c(CNC(C)C)c(C)n2-c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-14(2)21-13-19-15(3)22(16-8-6-5-7-9-16)20-11-10-17(23-4)12-18(19)20;5-3(6)1-2-4(7)8/h5-12,14,21H,13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRRWYYAPEFMRTCH-WLHGVMLRSA-N
XLogP4.16
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
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-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine (CID 6446318) is (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine is COc1ccc2c(c1)c(CNC(C)C)c(C)n2-c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine?
The InChIKey is RRWYYAPEFMRTCH-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2O.C4H4O4/c1-14(2)21-13-19-15(3)22(16-8-6-5-7-9-16)20-11-10-17(23-4)12-18(19)20;5-3(6)1-2-4(7)8/h5-12,14,21H,13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine?
(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine has a molecular weight of 424.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 6446318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).