(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one

C23H22N4O5 — CID 15616350

IUPAC(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
SMILESC#CCn1c2c(c3ccccc31)C(=O)N(Cc1nc[nH]c1C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H18N4O.C4H4O4/c1-3-9-23-16-7-5-4-6-14(16)18-17(23)8-10-22(19(18)24)11-15-13(2)20-12-21-15;5-3(6)1-2-4(7)8/h1,4-7,12H,8-11H2,2H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNSEDLPBZKKVFCV-BTJKTKAUSA-N
MW434.45 g/mol
LogP2.22
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one

(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one (PubChem CID 15616350) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
PubChem CID15616350
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
SMILESC#CCn1c2c(c3ccccc31)C(=O)N(Cc1nc[nH]c1C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H18N4O.C4H4O4/c1-3-9-23-16-7-5-4-6-14(16)18-17(23)8-10-22(19(18)24)11-15-13(2)20-12-21-15;5-3(6)1-2-4(7)8/h1,4-7,12H,8-11H2,2H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNSEDLPBZKKVFCV-BTJKTKAUSA-N
XLogP2.22
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one with MolForge

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Related Compounds

but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-ynyl-2,3-dihydro-1H-carbazol-4-one
CID 173364594
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
CID 159884823
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 2099
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
CID 70089194
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
CID 70093245
but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
CID 70045700
but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
CID 70046275
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one
CID 67885839
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-6-phenylmethoxy-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15712531
(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 14233908
9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
CID 67885757
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
CID 70055807

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one (CID 15616350) is (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one is C#CCn1c2c(c3ccccc31)C(=O)N(Cc1nc[nH]c1C)CC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one?
The InChIKey is NSEDLPBZKKVFCV-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H18N4O.C4H4O4/c1-3-9-23-16-7-5-4-6-14(16)18-17(23)8-10-22(19(18)24)11-15-13(2)20-12-21-15;5-3(6)1-2-4(7)8/h1,4-7,12H,8-11H2,2H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one?
(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one has a molecular weight of 434.45 g/mol, XLogP of 2.22, 5 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;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one is sourced from PubChem (CID 15616350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).