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

C23H26N4O2 — CID 73218567

IUPAC[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=O)C1CCC1
InChIInChI=1S/C23H26N4O2/c1-15-24-12-13-27(15)14-17-10-11-20-21(18-8-3-4-9-19(18)26(20)2)22(17)25-29-23(28)16-6-5-7-16/h3-4,8-9,12-13,16-17H,5-7,10-11,14H2,1-2H3
InChIKeyXDRZXKYLTRVVEJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.99
Rot. Bonds4

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

[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate (PubChem CID 73218567) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate.

Molecular Properties

Compound Name[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
PubChem CID73218567
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate
SMILESCc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=O)C1CCC1
InChIInChI=1S/C23H26N4O2/c1-15-24-12-13-27(15)14-17-10-11-20-21(18-8-3-4-9-19(18)26(20)2)22(17)25-29-23(28)16-6-5-7-16/h3-4,8-9,12-13,16-17H,5-7,10-11,14H2,1-2H3
InChIKeyXDRZXKYLTRVVEJ-UHFFFAOYSA-N
XLogP3.99
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.99
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

[(Z)-[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] acetate
CID 91058847
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
[(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
N-[(4-fluorophenyl)methoxy]-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-imine
CID 73218544
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 [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate?
The IUPAC name of [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate (CID 73218567) is [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate.
What is the SMILES notation for [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate?
The canonical SMILES for [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate is Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=NOC(=O)C1CCC1.
What is the InChIKey of [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate?
The InChIKey is XDRZXKYLTRVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-24-12-13-27(15)14-17-10-11-20-21(18-8-3-4-9-19(18)26(20)2)22(17)25-29-23(28)16-6-5-7-16/h3-4,8-9,12-13,16-17H,5-7,10-11,14H2,1-2H3.
What are the key properties of [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate?
[[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-ylidene]amino] cyclobutanecarboxylate is sourced from PubChem (CID 73218567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).