[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid

C26H29N3O6 — CID 67638305

IUPAC[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid
SMILESCOc1ccc(C(=O)c2ccc3c(c2)c(C2CCN(C)CC2)cn3N)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3O2.C4H4O4/c1-24-11-9-15(10-12-24)20-14-25(23)21-8-5-17(13-19(20)21)22(26)16-3-6-18(27-2)7-4-16;5-3(6)1-2-4(7)8/h3-8,13-15H,9-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRFQXTAOKYSDFCQ-WLHGVMLRSA-N
MW479.53 g/mol
LogP3.12
Rot. Bonds6

About [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid

[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid (PubChem CID 67638305) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid
PubChem CID67638305
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid
SMILESCOc1ccc(C(=O)c2ccc3c(c2)c(C2CCN(C)CC2)cn3N)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3O2.C4H4O4/c1-24-11-9-15(10-12-24)20-14-25(23)21-8-5-17(13-19(20)21)22(26)16-3-6-18(27-2)7-4-16;5-3(6)1-2-4(7)8/h3-8,13-15H,9-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRFQXTAOKYSDFCQ-WLHGVMLRSA-N
XLogP3.12
TPSA135.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid
CID 67638184
4-[1-amino-3-(1-methylpiperidin-4-yl)indole-5-carbonyl]benzonitrile
CID 67639449
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(3-chlorophenyl)methanone
CID 67637123
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-cyclopropylmethanone
CID 67630514
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154264295
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(2-methylfuran-3-yl)methanone
CID 67639351
[1-amino-3-(1-propan-2-ylpiperidin-4-yl)indol-5-yl]-(3-butoxyphenyl)methanone
CID 151265040
3-(1-methylpiperidin-4-yl)-5-methylsulfonylindol-1-amine
CID 174415365
[1-amino-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]indol-5-yl]-thiophen-2-ylmethanone
CID 151518551
[1-amino-3-(1-butylpiperidin-4-yl)indol-5-yl]-cycloheptylmethanone
CID 151350310
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid?
The IUPAC name of [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid (CID 67638305) is [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid?
The canonical SMILES for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid is COc1ccc(C(=O)c2ccc3c(c2)c(C2CCN(C)CC2)cn3N)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid?
The InChIKey is RFQXTAOKYSDFCQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H25N3O2.C4H4O4/c1-24-11-9-15(10-12-24)20-14-25(23)21-8-5-17(13-19(20)21)22(26)16-3-6-18(27-2)7-4-16;5-3(6)1-2-4(7)8/h3-8,13-15H,9-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid?
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid has a molecular weight of 479.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-methoxyphenyl)methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 67638305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).