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

C25H26ClN3O5 — CID 67638184

IUPAC[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid
SMILESCN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(Cl)cc4)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22ClN3O.C4H4O4/c1-24-10-8-14(9-11-24)19-13-25(23)20-7-4-16(12-18(19)20)21(26)15-2-5-17(22)6-3-15;5-3(6)1-2-4(7)8/h2-7,12-14H,8-11,23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNFLNTRUUHMOGRC-WLHGVMLRSA-N
MW483.95 g/mol
LogP3.76
Rot. Bonds5

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

[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid (PubChem CID 67638184) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid
PubChem CID67638184
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid
SMILESCN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(Cl)cc4)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22ClN3O.C4H4O4/c1-24-10-8-14(9-11-24)19-13-25(23)20-7-4-16(12-18(19)20)21(26)15-2-5-17(22)6-3-15;5-3(6)1-2-4(7)8/h2-7,12-14H,8-11,23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNFLNTRUUHMOGRC-WLHGVMLRSA-N
XLogP3.76
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid?
The IUPAC name of [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid (CID 67638184) is [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid?
The canonical SMILES for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid is CN1CCC(c2cn(N)c3ccc(C(=O)c4ccc(Cl)cc4)cc23)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-chlorophenyl)methanone;(E)-but-2-enedioic acid?
The InChIKey is NFLNTRUUHMOGRC-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H22ClN3O.C4H4O4/c1-24-10-8-14(9-11-24)19-13-25(23)20-7-4-16(12-18(19)20)21(26)15-2-5-17(22)6-3-15;5-3(6)1-2-4(7)8/h2-7,12-14H,8-11,23H2,1H3;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-chlorophenyl)methanone;(E)-but-2-enedioic acid?
[1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid has a molecular weight of 483.95 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(1-methylpiperidin-4-yl)indol-5-yl]-(4-chlorophenyl)methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 67638184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).