(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole

C18H21ClN2O4 — CID 46905308

IUPAC(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole
SMILESClc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17ClN2.C4H4O4/c15-12-1-2-14-13(8-12)11(9-17-14)7-10-3-5-16-6-4-10;5-3(6)1-2-4(7)8/h1-2,8-10,16-17H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLNLKOBYVBOBFKW-WLHGVMLRSA-N
MW364.83 g/mol
LogP3.08
Rot. Bonds4

About (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole

(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole (PubChem CID 46905308) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole
PubChem CID46905308
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole
SMILESClc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H17ClN2.C4H4O4/c15-12-1-2-14-13(8-12)11(9-17-14)7-10-3-5-16-6-4-10;5-3(6)1-2-4(7)8/h1-2,8-10,16-17H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLNLKOBYVBOBFKW-WLHGVMLRSA-N
XLogP3.08
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole (CID 46905308) is (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole is Clc1ccc2[nH]cc(CC3CCNCC3)c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole?
The InChIKey is LNLKOBYVBOBFKW-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H17ClN2.C4H4O4/c15-12-1-2-14-13(8-12)11(9-17-14)7-10-3-5-16-6-4-10;5-3(6)1-2-4(7)8/h1-2,8-10,16-17H,3-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole?
(E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole has a molecular weight of 364.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-chloro-3-(piperidin-4-ylmethyl)-1H-indole is sourced from PubChem (CID 46905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).