[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C22H21N3O4 — CID 8005462

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIInChI=1S/C22H21N3O4/c23-21(27)13-5-8-15(9-6-13)24-20(26)12-29-22(28)14-7-10-19-17(11-14)16-3-1-2-4-18(16)25-19/h5-11,25H,1-4,12H2,(H2,23,27)(H,24,26)
InChIKeyBBXUKCRAVCAPHX-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.94
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 8005462) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID8005462
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIInChI=1S/C22H21N3O4/c23-21(27)13-5-8-15(9-6-13)24-20(26)12-29-22(28)14-7-10-19-17(11-14)16-3-1-2-4-18(16)25-19/h5-11,25H,1-4,12H2,(H2,23,27)(H,24,26)
InChIKeyBBXUKCRAVCAPHX-UHFFFAOYSA-N
XLogP2.94
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 27029223
[2-(2-butan-2-ylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 3400316
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42967592
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404408
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 42980966
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2433964
[(2S)-1-amino-1-oxopropan-2-yl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404453
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4794097
[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7809440

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 8005462) is [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is BBXUKCRAVCAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-21(27)13-5-8-15(9-6-13)24-20(26)12-29-22(28)14-7-10-19-17(11-14)16-3-1-2-4-18(16)25-19/h5-11,25H,1-4,12H2,(H2,23,27)(H,24,26).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 8005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).