(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

C21H21N3O5 — CID 162323456

IUPAC(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17N3O.C4H4O4/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;5-3(6)1-2-4(7)8/h2-5,9-11H,6-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-;/m0./s1
InChIKeyDMQUUYSUYFQGMA-WRYMNLRPSA-N
MW395.42 g/mol
LogP2.60
Rot. Bonds4

About (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (PubChem CID 162323456) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
PubChem CID162323456
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17N3O.C4H4O4/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;5-3(6)1-2-4(7)8/h2-5,9-11H,6-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-;/m0./s1
InChIKeyDMQUUYSUYFQGMA-WRYMNLRPSA-N
XLogP2.60
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The IUPAC name of (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (CID 162323456) is (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is Cn1cc(C(=O)[C@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The InChIKey is DMQUUYSUYFQGMA-WRYMNLRPSA-N. The full InChI is InChI=1S/C17H17N3O.C4H4O4/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;5-3(6)1-2-4(7)8/h2-5,9-11H,6-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone has a molecular weight of 395.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 162323456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).