but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole

C22H25N3O4 — CID 69351868

IUPACbut-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H21N3.C4H4O4/c1-13-19-9-10-21(13)12-14-7-8-18-16(11-14)15-5-3-4-6-17(15)20(18)2;5-3(6)1-2-4(7)8/h3-6,9-10,14H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIOLDYYFAUYAFCO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.20
Rot. Bonds4

About but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole

but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole (PubChem CID 69351868) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Namebut-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole
PubChem CID69351868
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namebut-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H21N3.C4H4O4/c1-13-19-9-10-21(13)12-14-7-8-18-16(11-14)15-5-3-4-6-17(15)20(18)2;5-3(6)1-2-4(7)8/h3-6,9-10,14H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIOLDYYFAUYAFCO-UHFFFAOYSA-N
XLogP3.20
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole (CID 69351868) is but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole?
The InChIKey is IOLDYYFAUYAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3.C4H4O4/c1-13-19-9-10-21(13)12-14-7-8-18-16(11-14)15-5-3-4-6-17(15)20(18)2;5-3(6)1-2-4(7)8/h3-6,9-10,14H,7-8,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole?
but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole has a molecular weight of 395.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 69351868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).