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

C21H18ClN3O5 — CID 42967592

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O5/c22-16-7-6-13(25(28)29)10-19(16)24-20(26)11-30-21(27)12-5-8-18-15(9-12)14-3-1-2-4-17(14)23-18/h5-10,23H,1-4,11H2,(H,24,26)
InChIKeySEHXUHFGJQDTHV-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.40
Rot. Bonds5

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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 42967592) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID42967592
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O5/c22-16-7-6-13(25(28)29)10-19(16)24-20(26)11-30-21(27)12-5-8-18-15(9-12)14-3-1-2-4-17(14)23-18/h5-10,23H,1-4,11H2,(H,24,26)
InChIKeySEHXUHFGJQDTHV-UHFFFAOYSA-N
XLogP4.40
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2541117
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012012

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 42967592) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is SEHXUHFGJQDTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c22-16-7-6-13(25(28)29)10-19(16)24-20(26)11-30-21(27)12-5-8-18-15(9-12)14-3-1-2-4-17(14)23-18/h5-10,23H,1-4,11H2,(H,24,26).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 427.84 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 42967592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).