tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate

C25H25ClN2O5 — CID 56595599

IUPACtert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H25ClN2O5/c1-25(2,3)33-24(30)27-20-7-5-4-6-17(20)22-18(12-13-29)23(28(31)32)19(14-21(22)27)15-8-10-16(26)11-9-15/h4-11,13,18-19,23H,12,14H2,1-3H3/t18-,19-,23+/m0/s1
InChIKeySIYJOWVWJQHUTJ-SFYKDHMMSA-N
MW468.94 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 56595599) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID56595599
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Nametert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H25ClN2O5/c1-25(2,3)33-24(30)27-20-7-5-4-6-17(20)22-18(12-13-29)23(28(31)32)19(14-21(22)27)15-8-10-16(26)11-9-15/h4-11,13,18-19,23H,12,14H2,1-3H3/t18-,19-,23+/m0/s1
InChIKeySIYJOWVWJQHUTJ-SFYKDHMMSA-N
XLogP5.74
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

ditert-butyl 4-[2-(4-chlorophenyl)-2-oxoethyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 10962429
tert-butyl (2R,3S,4S)-4-hydroxy-3-nitro-2-(4-nitrophenyl)-3,4-dihydro-2H-thiopyrano[2,3-b]indole-9-carboxylate
CID 102460134
tert-butyl 1-(2-chloroethoxy)-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylate
CID 51356521
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-formyl-2-phenyl-1,2-dihydrocarbazole-9-carboxylate
CID 135034622
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl (2R)-2-(4-fluorophenyl)-3-formyl-1,2-dihydrocarbazole-9-carboxylate
CID 132573331
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
N-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-phenylmethanimine oxide
CID 155932309
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
(2S,3S,4R)-2,9-dimethyl-4-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydrocarbazole
CID 101495024

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 56595599) is tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)[C@H](CC=O)[C@@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is SIYJOWVWJQHUTJ-SFYKDHMMSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-25(2,3)33-24(30)27-20-7-5-4-6-17(20)22-18(12-13-29)23(28(31)32)19(14-21(22)27)15-8-10-16(26)11-9-15/h4-11,13,18-19,23H,12,14H2,1-3H3/t18-,19-,23+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate?
tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 468.94 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 56595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).