ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate

C22H21ClN2O3 — CID 113203916

IUPACethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-28-22(27)13-3-7-16(8-4-13)24-21(26)14-5-9-19-17(11-14)18-12-15(23)6-10-20(18)25-19/h3-4,6-8,10,12,14,25H,2,5,9,11H2,1H3,(H,24,26)
InChIKeySQOIFOCWUYQSIM-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.74
Rot. Bonds4

About ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate

ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate (PubChem CID 113203916) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate
PubChem CID113203916
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Nameethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-28-22(27)13-3-7-16(8-4-13)24-21(26)14-5-9-19-17(11-14)18-12-15(23)6-10-20(18)25-19/h3-4,6-8,10,12,14,25H,2,5,9,11H2,1H3,(H,24,26)
InChIKeySQOIFOCWUYQSIM-UHFFFAOYSA-N
XLogP4.74
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113204168
N-phenyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203609
N-(5-chloro-2-methoxyphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203782
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203864
N-(2-aminoethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612972
6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452698
6-chloro-N-(1,1-dioxothiolan-3-yl)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203868
ethyl 4-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 113204130
ethyl 6-formyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 23559459
ethyl N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate
CID 54344220
N-(3-aminophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 84612984
N-[2-(4-chlorophenyl)ethyl]-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate (CID 113203916) is ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1.
What is the InChIKey of ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate?
The InChIKey is SQOIFOCWUYQSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-28-22(27)13-3-7-16(8-4-13)24-21(26)14-5-9-19-17(11-14)18-12-15(23)6-10-20(18)25-19/h3-4,6-8,10,12,14,25H,2,5,9,11H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate?
ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate has a molecular weight of 396.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 113203916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).