(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one

C24H23NO4S — CID 164682880

IUPAC(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one
SMILESCC1=C[C@@]2(C)OCc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)[C@H]2CC1=O
InChIInChI=1S/C24H23NO4S/c1-15-8-10-17(11-9-15)30(27,28)25-20-7-5-4-6-18(20)23-19-12-22(26)16(2)13-24(19,3)29-14-21(23)25/h4-11,13,19H,12,14H2,1-3H3/t19-,24-/m1/s1
InChIKeyLOZMGJZLMFUNQR-NTKDMRAZSA-N
MW421.52 g/mol
LogP4.48
Rot. Bonds2

About (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one

(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one (PubChem CID 164682880) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one.

Molecular Properties

Compound Name(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one
PubChem CID164682880
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one
SMILESCC1=C[C@@]2(C)OCc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)[C@H]2CC1=O
InChIInChI=1S/C24H23NO4S/c1-15-8-10-17(11-9-15)30(27,28)25-20-7-5-4-6-18(20)23-19-12-22(26)16(2)13-24(19,3)29-14-21(23)25/h4-11,13,19H,12,14H2,1-3H3/t19-,24-/m1/s1
InChIKeyLOZMGJZLMFUNQR-NTKDMRAZSA-N
XLogP4.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
CID 162413828
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
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7-(4-methylphenyl)sulfonyl-5,6-dihydrobenzo[c]carbazole-1,4-dione
CID 132577368
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
2,7-di(carbazol-9-yl)-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine
CID 134237381
3-(4-bromophenyl)-2-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 139187424
(2S)-2-(furan-2-yl)-9-(4-methylphenyl)sulfonyl-1,2-dihydrocarbazole-3-carbaldehyde
CID 132546748

Frequently Asked Questions

What is the IUPAC name of (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one?
The IUPAC name of (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one (CID 164682880) is (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one.
What is the SMILES notation for (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one?
The canonical SMILES for (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one is CC1=C[C@@]2(C)OCc3c(c4ccccc4n3S(=O)(=O)c3ccc(C)cc3)[C@H]2CC1=O.
What is the InChIKey of (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one?
The InChIKey is LOZMGJZLMFUNQR-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-15-8-10-17(11-9-15)30(27,28)25-20-7-5-4-6-18(20)23-19-12-22(26)16(2)13-24(19,3)29-14-21(23)25/h4-11,13,19H,12,14H2,1-3H3/t19-,24-/m1/s1.
What are the key properties of (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one?
(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one has a molecular weight of 421.52 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one is sourced from PubChem (CID 164682880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).