diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride

C20H27ClN2O3 — CID 29174

IUPACdiethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc2c(c1)c1c(n2C)C(=O)CCC1.[Cl-]
InChIInChI=1S/C20H26N2O3.ClH/c1-4-22(5-2)11-12-25-20(24)14-9-10-17-16(13-14)15-7-6-8-18(23)19(15)21(17)3;/h9-10,13H,4-8,11-12H2,1-3H3;1H
InChIKeyPRMVFZRLWFEPOG-UHFFFAOYSA-N
MW378.90 g/mol
LogP-1.22
Rot. Bonds6

About diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride

diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride (PubChem CID 29174) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride
PubChem CID29174
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Namediethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc2c(c1)c1c(n2C)C(=O)CCC1.[Cl-]
InChIInChI=1S/C20H26N2O3.ClH/c1-4-22(5-2)11-12-25-20(24)14-9-10-17-16(13-14)15-7-6-8-18(23)19(15)21(17)3;/h9-10,13H,4-8,11-12H2,1-3H3;1H
InChIKeyPRMVFZRLWFEPOG-UHFFFAOYSA-N
XLogP-1.22
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1H-indole-5-carboxylate
CID 2737635
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
Methyl Carbazole-3-Carboxylate
CID 504069
Indocate
CID 65776
ethyl 5-methyl-1H-indole-2-carboxylate
CID 232919
Ethyl indole-2-carboxylate
CID 73125
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Amindocate
CID 178144
Nbbcc
CID 128618
ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
CID 2840871
Tipindole
CID 65595
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(1-methyl-1H-indol-2-yl)formamido]pentanamide
CID 11962098

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride?
The IUPAC name of diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride (CID 29174) is diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride is CC[NH+](CC)CCOC(=O)c1ccc2c(c1)c1c(n2C)C(=O)CCC1.[Cl-].
What is the InChIKey of diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride?
The InChIKey is PRMVFZRLWFEPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.ClH/c1-4-22(5-2)11-12-25-20(24)14-9-10-17-16(13-14)15-7-6-8-18(23)19(15)21(17)3;/h9-10,13H,4-8,11-12H2,1-3H3;1H.
What are the key properties of diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride?
diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride has a molecular weight of 378.90 g/mol, XLogP of -1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(9-methyl-8-oxo-6,7-dihydro-5H-carbazole-3-carbonyl)oxyethyl]azanium chloride is sourced from PubChem (CID 29174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).