(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one

C26H29NO4S — CID 11612149

IUPAC(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c4c(ccc32)C(=O)[C@@H]2[C@@H](C4)C(C)(C)OC2(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15-7-9-17(10-8-15)32(29,30)27-14-16(2)22-19-13-20-23(26(5,6)31-25(20,3)4)24(28)18(19)11-12-21(22)27/h7-12,14,20,23H,13H2,1-6H3/t20-,23+/m1/s1
InChIKeyNOHDDBRWKXSONL-OFNKIYASSA-N
MW451.59 g/mol
LogP5.05
Rot. Bonds2

About (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one

(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one (PubChem CID 11612149) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one.

Molecular Properties

Compound Name(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one
PubChem CID11612149
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c4c(ccc32)C(=O)[C@@H]2[C@@H](C4)C(C)(C)OC2(C)C)cc1
InChIInChI=1S/C26H29NO4S/c1-15-7-9-17(10-8-15)32(29,30)27-14-16(2)22-19-13-20-23(26(5,6)31-25(20,3)4)24(28)18(19)11-12-21(22)27/h7-12,14,20,23H,13H2,1-6H3/t20-,23+/m1/s1
InChIKeyNOHDDBRWKXSONL-OFNKIYASSA-N
XLogP5.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one with MolForge

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Related Compounds

4,9-dimethyl-2-(4-methylphenyl)sulfonylpyrido[3,4-b]indol-1-one
CID 102516278
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CID 144813630
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one
CID 141259117
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
CID 139773353
1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 71240572
5-bromo-1-(4-methylphenyl)sulfonyl-3-pyrimidin-5-ylindole
CID 10002663
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CID 135055700
(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
CID 54732358
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
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6,6-dimethyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-7,8-dihydroquinolin-5-one
CID 53375547

Frequently Asked Questions

What is the IUPAC name of (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one?
The IUPAC name of (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one (CID 11612149) is (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one.
What is the SMILES notation for (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one?
The canonical SMILES for (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one is Cc1ccc(S(=O)(=O)n2cc(C)c3c4c(ccc32)C(=O)[C@@H]2[C@@H](C4)C(C)(C)OC2(C)C)cc1.
What is the InChIKey of (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one?
The InChIKey is NOHDDBRWKXSONL-OFNKIYASSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-15-7-9-17(10-8-15)32(29,30)27-14-16(2)22-19-13-20-23(26(5,6)31-25(20,3)4)24(28)18(19)11-12-21(22)27/h7-12,14,20,23H,13H2,1-6H3/t20-,23+/m1/s1.
What are the key properties of (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one?
(6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one has a molecular weight of 451.59 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9aR)-1,7,7,9,9-pentamethyl-3-(4-methylphenyl)sulfonyl-9a,10-dihydro-6aH-[2]benzofuro[6,5-e]indol-6-one is sourced from PubChem (CID 11612149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).