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

C25H30N2O5 — CID 6446320

IUPAC(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)n(-c2ccccc2)c2ccc(OC)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O.C4H4O4/c1-4-5-13-22-15-20-16(2)23(17-9-7-6-8-10-17)21-12-11-18(24-3)14-19(20)21;5-3(6)1-2-4(7)8/h6-12,14,22H,4-5,13,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFVBSEJCXZIUGDF-WLHGVMLRSA-N
MW438.52 g/mol
LogP4.55
Rot. Bonds9

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

(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine (PubChem CID 6446320) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine
PubChem CID6446320
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1c(C)n(-c2ccccc2)c2ccc(OC)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O.C4H4O4/c1-4-5-13-22-15-20-16(2)23(17-9-7-6-8-10-17)21-12-11-18(24-3)14-19(20)21;5-3(6)1-2-4(7)8/h6-12,14,22H,4-5,13,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFVBSEJCXZIUGDF-WLHGVMLRSA-N
XLogP4.55
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]butan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine (CID 6446320) is (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine is CCCCNCc1c(C)n(-c2ccccc2)c2ccc(OC)cc12.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]butan-1-amine?
The InChIKey is FVBSEJCXZIUGDF-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2O.C4H4O4/c1-4-5-13-22-15-20-16(2)23(17-9-7-6-8-10-17)21-12-11-18(24-3)14-19(20)21;5-3(6)1-2-4(7)8/h6-12,14,22H,4-5,13,15H2,1-3H3;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]butan-1-amine?
(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine has a molecular weight of 438.52 g/mol, XLogP of 4.55, 9 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]butan-1-amine is sourced from PubChem (CID 6446320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).