(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate

C21H20N2O2 — CID 143388430

IUPAC(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)ON=C2CCCc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C21H20N2O2/c1-2-14-10-12-15(13-11-14)21(24)25-23-19-9-5-8-18-20(19)16-6-3-4-7-17(16)22-18/h3-4,6-7,10-13,22H,2,5,8-9H2,1H3
InChIKeyHCGMWSBYONDZAJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.63
Rot. Bonds3

About (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate

(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate (PubChem CID 143388430) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate.

Molecular Properties

Compound Name(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate
PubChem CID143388430
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)ON=C2CCCc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C21H20N2O2/c1-2-14-10-12-15(13-11-14)21(24)25-23-19-9-5-8-18-20(19)16-6-3-4-7-17(16)22-18/h3-4,6-7,10-13,22H,2,5,8-9H2,1H3
InChIKeyHCGMWSBYONDZAJ-UHFFFAOYSA-N
XLogP4.63
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
CID 135448442
[(Z)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 2,6-dichlorobenzoate
CID 135954526
[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino] acetate
CID 135400453
[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino] furan-2-carboxylate
CID 135478084
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino] cyclohexanecarboxylate
CID 135478085
[[3-(naphthalen-1-ylmethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]amino] benzoate
CID 4502292
[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino] N-(4-propan-2-ylphenyl)carbamate
CID 135967863
ethyl (3R)-4-oxo-1,2,3,9-tetrahydrocarbazole-3-carboxylate
CID 139081220
3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid
CID 145116876
[(E)-[6-(dipropylamino)-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]amino] benzoate
CID 10872302
6-ethyl-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
CID 84630858

Frequently Asked Questions

What is the IUPAC name of (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate?
The IUPAC name of (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate (CID 143388430) is (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate.
What is the SMILES notation for (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate?
The canonical SMILES for (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate is CCc1ccc(C(=O)ON=C2CCCc3[nH]c4ccccc4c32)cc1.
What is the InChIKey of (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate?
The InChIKey is HCGMWSBYONDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-14-10-12-15(13-11-14)21(24)25-23-19-9-5-8-18-20(19)16-6-3-4-7-17(16)22-18/h3-4,6-7,10-13,22H,2,5,8-9H2,1H3.
What are the key properties of (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate?
(1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate has a molecular weight of 332.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,9-tetrahydrocarbazol-4-ylideneamino) 4-ethylbenzoate is sourced from PubChem (CID 143388430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).