dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate

C25H24ClCs2NO7 — CID 159849785

IUPACdicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate
SMILESCCOC(=O)Cn1c2c(c3cccc(Cl)c31)CC(C(=O)OCc1ccccc1)CC2.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C24H24ClNO4.CH2O3.2Cs/c1-2-29-22(27)14-26-21-12-11-17(24(28)30-15-16-7-4-3-5-8-16)13-19(21)18-9-6-10-20(25)23(18)26;2-1(3)4;;/h3-10,17H,2,11-15H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyNPTZXLLWBOXQMM-UHFFFAOYSA-L
MW751.73 g/mol
LogP-3.73
Rot. Bonds6

About dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate

dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate (PubChem CID 159849785) has the molecular formula C25H24ClCs2NO7 and a molecular weight of 751.73 g/mol. Its IUPAC name is dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate.

Molecular Properties

Compound Namedicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate
PubChem CID159849785
Molecular FormulaC25H24ClCs2NO7
Molecular Weight751.73 g/mol
Exact Mass750.94
IUPAC Namedicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate
SMILESCCOC(=O)Cn1c2c(c3cccc(Cl)c31)CC(C(=O)OCc1ccccc1)CC2.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C24H24ClNO4.CH2O3.2Cs/c1-2-29-22(27)14-26-21-12-11-17(24(28)30-15-16-7-4-3-5-8-16)13-19(21)18-9-6-10-20(25)23(18)26;2-1(3)4;;/h3-10,17H,2,11-15H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyNPTZXLLWBOXQMM-UHFFFAOYSA-L
XLogP-3.73
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.73
LogP ≤ 5-3.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3S)-6-fluoro-8-methyl-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 90717454
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
CID 90489688
ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84612169
2-[8-chloro-6-fluoro-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812069
ethyl 2-(3-methylsulfonyloxy-1,2,3,4-tetrahydrocarbazol-9-yl)acetate
CID 59487227
ethyl 2-[(3S)-6-fluoro-3-[2-methoxyethyl(phenylmethoxycarbonyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123205552
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 129354303
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939

Frequently Asked Questions

What is the IUPAC name of dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate?
The IUPAC name of dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate (CID 159849785) is dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate.
What is the SMILES notation for dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate?
The canonical SMILES for dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate is CCOC(=O)Cn1c2c(c3cccc(Cl)c31)CC(C(=O)OCc1ccccc1)CC2.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate?
The InChIKey is NPTZXLLWBOXQMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H24ClNO4.CH2O3.2Cs/c1-2-29-22(27)14-26-21-12-11-17(24(28)30-15-16-7-4-3-5-8-16)13-19(21)18-9-6-10-20(25)23(18)26;2-1(3)4;;/h3-10,17H,2,11-15H2,1H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate?
dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate has a molecular weight of 751.73 g/mol, XLogP of -3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate is sourced from PubChem (CID 159849785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).