[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate

C20H22N4O2 — CID 91058847

IUPAC[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\c2c(n(C)c3ccccc23)CCC1Cn1ccnc1C
InChIInChI=1S/C20H22N4O2/c1-13-21-10-11-24(13)12-15-8-9-18-19(20(15)22-26-14(2)25)16-6-4-5-7-17(16)23(18)3/h4-7,10-11,15H,8-9,12H2,1-3H3/b22-20-
InChIKeyQNTBLUCOGAOYLY-XDOYNYLZSA-N
MW350.42 g/mol
LogP3.21
Rot. Bonds3

About [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate

[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate (PubChem CID 91058847) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
PubChem CID91058847
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\c2c(n(C)c3ccccc23)CCC1Cn1ccnc1C
InChIInChI=1S/C20H22N4O2/c1-13-21-10-11-24(13)12-15-8-9-18-19(20(15)22-26-14(2)25)16-6-4-5-7-17(16)23(18)3/h4-7,10-11,15H,8-9,12H2,1-3H3/b22-20-
InChIKeyQNTBLUCOGAOYLY-XDOYNYLZSA-N
XLogP3.21
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
CID 73218567
O-[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] benzenecarbothioate
CID 73218659
(E)-N-methoxy-5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-imine
CID 143388427
[(E)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] 3-thiophen-3-ylprop-2-enoate
CID 140538679
N-[(4-fluorophenyl)methoxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 73218544
[(E)-[5-methyl-9-[(2-methylimidazol-1-yl)methyl]-6,7,8,9-tetrahydrocyclohepta[b]indol-10-ylidene]amino] (2E)-2-propan-2-yloxyiminobutanoate
CID 143388449
bis(9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one);hydrochloride
CID 160789760
ethane;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 142101652
(Z)-but-2-enedioic acid;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70085150
N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 76601200
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
4-methyl-2-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrocyclopenta[b]indol-1-one
CID 23043793

Frequently Asked Questions

What is the IUPAC name of [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate?
The IUPAC name of [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate (CID 91058847) is [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate.
What is the SMILES notation for [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate?
The canonical SMILES for [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate is CC(=O)O/N=C1\c2c(n(C)c3ccccc23)CCC1Cn1ccnc1C.
What is the InChIKey of [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate?
The InChIKey is QNTBLUCOGAOYLY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-21-10-11-24(13)12-15-8-9-18-19(20(15)22-26-14(2)25)16-6-4-5-7-17(16)23(18)3/h4-7,10-11,15H,8-9,12H2,1-3H3/b22-20-.
What are the key properties of [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate?
[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate has a molecular weight of 350.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate is sourced from PubChem (CID 91058847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).