(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one

C26H31NO5 — CID 70363643

IUPAC(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one
SMILESCc1cccc2c1C(=O)C(CCCN(C)CCc1ccccc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27NO.C4H4O4/c1-17-8-6-11-19-16-20(22(24)21(17)19)12-7-14-23(2)15-13-18-9-4-3-5-10-18;5-3(6)1-2-4(7)8/h3-6,8-11,20H,7,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQSCJMTFCSIADLZ-WLHGVMLRSA-N
MW437.54 g/mol
LogP4.02
Rot. Bonds9

About (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one

(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one (PubChem CID 70363643) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one
PubChem CID70363643
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one
SMILESCc1cccc2c1C(=O)C(CCCN(C)CCc1ccccc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27NO.C4H4O4/c1-17-8-6-11-19-16-20(22(24)21(17)19)12-7-14-23(2)15-13-18-9-4-3-5-10-18;5-3(6)1-2-4(7)8/h3-6,8-11,20H,7,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQSCJMTFCSIADLZ-WLHGVMLRSA-N
XLogP4.02
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
CID 70363611
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
5,6-dimethoxy-2-[3-[methyl-[2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]-2,3-dihydroinden-1-one
CID 70363847
but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70092954
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
N'-methyl-1-(2-methylphenyl)-N'-(2-phenylethyl)propane-1,3-diamine
CID 65488249
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 68962996
4-[[methyl(2-phenylethyl)amino]methyl]cyclohexan-1-one
CID 115240273
methyl 2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoate
CID 65487858

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one?
The IUPAC name of (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one (CID 70363643) is (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one is Cc1cccc2c1C(=O)C(CCCN(C)CCc1ccccc1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one?
The InChIKey is QSCJMTFCSIADLZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27NO.C4H4O4/c1-17-8-6-11-19-16-20(22(24)21(17)19)12-7-14-23(2)15-13-18-9-4-3-5-10-18;5-3(6)1-2-4(7)8/h3-6,8-11,20H,7,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one?
(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one has a molecular weight of 437.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 70363643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).