(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

C18H22N2O5 — CID 11957480

IUPAC(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
SMILESCN1CCC(c2c[nH]c3ccc(O)cc23)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H18N2O.C4H4O4/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14;5-3(6)1-2-4(7)8/h2-3,8-10,15,17H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyINGCLXPSKXSYND-BTJKTKAUSA-N
MW346.38 g/mol
LogP2.39
Rot. Bonds3

About (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol (PubChem CID 11957480) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
PubChem CID11957480
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol
SMILESCN1CCC(c2c[nH]c3ccc(O)cc23)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H18N2O.C4H4O4/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14;5-3(6)1-2-4(7)8/h2-3,8-10,15,17H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyINGCLXPSKXSYND-BTJKTKAUSA-N
XLogP2.39
TPSA113.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol?
The IUPAC name of (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol (CID 11957480) is (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol is CN1CCC(c2c[nH]c3ccc(O)cc23)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol?
The InChIKey is INGCLXPSKXSYND-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H18N2O.C4H4O4/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14;5-3(6)1-2-4(7)8/h2-3,8-10,15,17H,4-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol?
(Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol has a molecular weight of 346.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(1-methylpiperidin-4-yl)-1H-indol-5-ol is sourced from PubChem (CID 11957480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).