(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C27H31N3O5 — CID 14233908

IUPAC(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1[nH]cnc1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27N3O.C4H4O4/c1-15-19(25-14-24-15)12-17-10-11-21-22(23(17)27)18-8-4-5-9-20(18)26(21)13-16-6-2-3-7-16;5-3(6)1-2-4(7)8/h4-5,8-9,14,16-17H,2-3,6-7,10-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNHGZDJJCAFXAIJ-BTJKTKAUSA-N
MW477.56 g/mol
LogP4.56
Rot. Bonds6

About (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 14233908) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID14233908
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1[nH]cnc1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H27N3O.C4H4O4/c1-15-19(25-14-24-15)12-17-10-11-21-22(23(17)27)18-8-4-5-9-20(18)26(21)13-16-6-2-3-7-16;5-3(6)1-2-4(7)8/h4-5,8-9,14,16-17H,2-3,6-7,10-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNHGZDJJCAFXAIJ-BTJKTKAUSA-N
XLogP4.56
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.56
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 (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 14233908) is (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cc1[nH]cnc1CC1CCc2c(c3ccccc3n2CC2CCCC2)C1=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is NHGZDJJCAFXAIJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H27N3O.C4H4O4/c1-15-19(25-14-24-15)12-17-10-11-21-22(23(17)27)18-8-4-5-9-20(18)26(21)13-16-6-2-3-7-16;5-3(6)1-2-4(7)8/h4-5,8-9,14,16-17H,2-3,6-7,10-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 477.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 14233908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).