but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C27H31N3O5 — CID 70081336

IUPACbut-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H27N3O.C4H4O4/c1-16-24-12-13-25(16)15-18-10-11-21-22(23(18)27)19-8-4-5-9-20(19)26(21)14-17-6-2-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,12-13,17-18H,2-3,6-7,10-11,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJLFRNSDILPDKBB-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.49
Rot. Bonds6

About but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 70081336) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Namebut-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID70081336
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namebut-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H27N3O.C4H4O4/c1-16-24-12-13-25(16)15-18-10-11-21-22(23(18)27)19-8-4-5-9-20(19)26(21)14-17-6-2-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,12-13,17-18H,2-3,6-7,10-11,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJLFRNSDILPDKBB-UHFFFAOYSA-N
XLogP4.49
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 70081336) is but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cc1nccn1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is JLFRNSDILPDKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.C4H4O4/c1-16-24-12-13-25(16)15-18-10-11-21-22(23(18)27)19-8-4-5-9-20(19)26(21)14-17-6-2-3-7-17;5-3(6)1-2-4(7)8/h4-5,8-9,12-13,17-18H,2-3,6-7,10-11,14-15H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 477.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 70081336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).