(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine

C19H22N2O4 — CID 70547046

IUPAC(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
SMILESCN1Cc2c(ccn2C)C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-10-14(12-6-4-3-5-7-12)13-8-9-17(2)15(13)11-16;5-3(6)1-2-4(7)8/h3-9,14H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNFLPHHPXDZQSTM-BTJKTKAUSA-N
MW342.40 g/mol
LogP2.31
Rot. Bonds3

About (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine

(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine (PubChem CID 70547046) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
PubChem CID70547046
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
SMILESCN1Cc2c(ccn2C)C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-10-14(12-6-4-3-5-7-12)13-8-9-17(2)15(13)11-16;5-3(6)1-2-4(7)8/h3-9,14H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNFLPHHPXDZQSTM-BTJKTKAUSA-N
XLogP2.31
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
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;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine?
The IUPAC name of (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine (CID 70547046) is (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine is CN1Cc2c(ccn2C)C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine?
The InChIKey is NFLPHHPXDZQSTM-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-16-10-14(12-6-4-3-5-7-12)13-8-9-17(2)15(13)11-16;5-3(6)1-2-4(7)8/h3-9,14H,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine?
(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine has a molecular weight of 342.40 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 70547046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).