methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate

C23H23NO5S — CID 132552350

IUPACmethyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
SMILESCCOC1=C(C(=O)OC)[C@@H]2C(=C1C)c1ccccc1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO5S/c1-5-29-22-15(3)19-17-8-6-7-9-18(17)24(21(19)20(22)23(25)28-4)30(26,27)16-12-10-14(2)11-13-16/h6-13,21H,5H2,1-4H3/t21-/m0/s1
InChIKeyNHVAQQNMERBFEC-NRFANRHFSA-N
MW425.51 g/mol
LogP3.82
Rot. Bonds5

About methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate

methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate (PubChem CID 132552350) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
PubChem CID132552350
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
SMILESCCOC1=C(C(=O)OC)[C@@H]2C(=C1C)c1ccccc1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO5S/c1-5-29-22-15(3)19-17-8-6-7-9-18(17)24(21(19)20(22)23(25)28-4)30(26,27)16-12-10-14(2)11-13-16/h6-13,21H,5H2,1-4H3/t21-/m0/s1
InChIKeyNHVAQQNMERBFEC-NRFANRHFSA-N
XLogP3.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
ethyl 5-(4-methylphenyl)sulfonyl-4-(4-sulfamoylphenyl)-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylate
CID 90743452
methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
CID 10860730
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
N-(2-ethoxyphenyl)-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
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CID 15722933
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate?
The IUPAC name of methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate (CID 132552350) is methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate.
What is the SMILES notation for methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate?
The canonical SMILES for methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate is CCOC1=C(C(=O)OC)[C@@H]2C(=C1C)c1ccccc1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate?
The InChIKey is NHVAQQNMERBFEC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-5-29-22-15(3)19-17-8-6-7-9-18(17)24(21(19)20(22)23(25)28-4)30(26,27)16-12-10-14(2)11-13-16/h6-13,21H,5H2,1-4H3/t21-/m0/s1.
What are the key properties of methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate?
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate is sourced from PubChem (CID 132552350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).