(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C19H19N3O3 — CID 7809440

IUPAC(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C19H19N3O3/c1-11(21)15(9-20)18(23)10-25-19(24)12-6-7-17-14(8-12)13-4-2-3-5-16(13)22-17/h6-8,15,21-22H,2-5,10H2,1H3/b21-11+
InChIKeyWRIMLYKOUSAFCP-SRZZPIQSSA-N
MW337.38 g/mol
LogP2.95
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 7809440) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID7809440
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C19H19N3O3/c1-11(21)15(9-20)18(23)10-25-19(24)12-6-7-17-14(8-12)13-4-2-3-5-16(13)22-17/h6-8,15,21-22H,2-5,10H2,1H3/b21-11+
InChIKeyWRIMLYKOUSAFCP-SRZZPIQSSA-N
XLogP2.95
TPSA106.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2433964
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4794097
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42980966
(3-cyano-4-imino-2-oxopentyl) 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7246827
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 7809440) is (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is WRIMLYKOUSAFCP-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11(21)15(9-20)18(23)10-25-19(24)12-6-7-17-14(8-12)13-4-2-3-5-16(13)22-17/h6-8,15,21-22H,2-5,10H2,1H3/b21-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 7809440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).