1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C23H22N4O3 — CID 173125173

IUPAC1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CC(C(=NO)c2ccco2)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C23H22N4O3/c1-14-24-9-10-27(14)13-15-12-17(21(25-29)19-8-5-11-30-19)22-20(23(15)28)16-6-3-4-7-18(16)26(22)2/h3-11,15,17,29H,12-13H2,1-2H3
InChIKeyPAWFMLYRTBOUEA-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.14
Rot. Bonds4

About 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 173125173) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID173125173
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCc1nccn1CC1CC(C(=NO)c2ccco2)c2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C23H22N4O3/c1-14-24-9-10-27(14)13-15-12-17(21(25-29)19-8-5-11-30-19)22-20(23(15)28)16-6-3-4-7-18(16)26(22)2/h3-11,15,17,29H,12-13H2,1-2H3
InChIKeyPAWFMLYRTBOUEA-UHFFFAOYSA-N
XLogP4.14
TPSA85.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
7-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-8-one
CID 70364668
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
3-[(2-methylimidazol-1-yl)methyl]-9-(trideuteriomethyl)-2,3-dihydro-1H-carbazol-4-one;hydrochloride
CID 71751335
calcium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305514
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 68985032
[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
CID 91058847
2-[(2-methylimidazol-1-yl)methyl]-3,4-dihydro-2H-dibenzofuran-1-one
CID 23043791
8-hydroxy-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 19734439
(E)-N-methoxy-5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-imine
CID 143388427

Frequently Asked Questions

What is the IUPAC name of 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 173125173) is 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is Cc1nccn1CC1CC(C(=NO)c2ccco2)c2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is PAWFMLYRTBOUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-24-9-10-27(14)13-15-12-17(21(25-29)19-8-5-11-30-19)22-20(23(15)28)16-6-3-4-7-18(16)26(22)2/h3-11,15,17,29H,12-13H2,1-2H3.
What are the key properties of 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 402.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(furan-2-yl)-N-hydroxycarbonimidoyl]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 173125173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).