[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C22H22N2O3 — CID 55321421

IUPAC[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NCc1ccccc1
InChIInChI=1S/C22H22N2O3/c25-21(23-13-15-6-2-1-3-7-15)14-27-22(26)16-10-11-20-18(12-16)17-8-4-5-9-19(17)24-20/h1-3,6-7,10-12,24H,4-5,8-9,13-14H2,(H,23,25)
InChIKeySWFLXBUBQXWHQJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.52
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 55321421) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID55321421
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NCc1ccccc1
InChIInChI=1S/C22H22N2O3/c25-21(23-13-15-6-2-1-3-7-15)14-27-22(26)16-10-11-20-18(12-16)17-8-4-5-9-19(17)24-20/h1-3,6-7,10-12,24H,4-5,8-9,13-14H2,(H,23,25)
InChIKeySWFLXBUBQXWHQJ-UHFFFAOYSA-N
XLogP3.52
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42980966
[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3400316
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404408
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42902545
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2433964
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 55321421) is [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is SWFLXBUBQXWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21(23-13-15-6-2-1-3-7-15)14-27-22(26)16-10-11-20-18(12-16)17-8-4-5-9-19(17)24-20/h1-3,6-7,10-12,24H,4-5,8-9,13-14H2,(H,23,25).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 55321421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).