methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate

C26H30N2O5S — CID 11755002

IUPACmethyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
SMILESCC[C@]12CCCN(C(=O)OC)[C@H]1c1c(n(S(=O)(=O)c3ccc(OC)cc3)c3ccccc13)CC2
InChIInChI=1S/C26H30N2O5S/c1-4-26-15-7-17-27(25(29)33-3)24(26)23-20-8-5-6-9-21(20)28(22(23)14-16-26)34(30,31)19-12-10-18(32-2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3/t24-,26+/m0/s1
InChIKeyUAJBXCZRYWARMK-AZGAKELHSA-N
MW482.60 g/mol
LogP5.13
Rot. Bonds4

About methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate

methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate (PubChem CID 11755002) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
PubChem CID11755002
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Namemethyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
SMILESCC[C@]12CCCN(C(=O)OC)[C@H]1c1c(n(S(=O)(=O)c3ccc(OC)cc3)c3ccccc13)CC2
InChIInChI=1S/C26H30N2O5S/c1-4-26-15-7-17-27(25(29)33-3)24(26)23-20-8-5-6-9-21(20)28(22(23)14-16-26)34(30,31)19-12-10-18(32-2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3/t24-,26+/m0/s1
InChIKeyUAJBXCZRYWARMK-AZGAKELHSA-N
XLogP5.13
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate with MolForge

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Related Compounds

methyl (4aR,11cS)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate
CID 10480407
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
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CID 7296813
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474
2-[[2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]acetyl]amino]ethanesulfonic acid
CID 18784568
ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
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methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
1-benzoyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 18414045
methyl (11S,15R)-15-hydroxy-4-methoxy-8-(4-methylphenyl)sulfonyl-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5-tetraene-11-carboxylate
CID 132938612
(3S)-1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088115
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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate?
The IUPAC name of methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate (CID 11755002) is methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate.
What is the SMILES notation for methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate?
The canonical SMILES for methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate is CC[C@]12CCCN(C(=O)OC)[C@H]1c1c(n(S(=O)(=O)c3ccc(OC)cc3)c3ccccc13)CC2.
What is the InChIKey of methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate?
The InChIKey is UAJBXCZRYWARMK-AZGAKELHSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-4-26-15-7-17-27(25(29)33-3)24(26)23-20-8-5-6-9-21(20)28(22(23)14-16-26)34(30,31)19-12-10-18(32-2)11-13-19/h5-6,8-13,24H,4,7,14-17H2,1-3H3/t24-,26+/m0/s1.
What are the key properties of methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate?
methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,11cR)-4a-ethyl-7-(4-methoxyphenyl)sulfonyl-2,3,4,5,6,11c-hexahydropyrido[3,2-c]carbazole-1-carboxylate is sourced from PubChem (CID 11755002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).