(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

C22H22N2O3S — CID 138973907

IUPAC(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]34C2=CC(=O)C[C@H]3N(C)c2ccccc24)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-22-18-5-3-4-6-19(18)23(2)20(22)13-16(25)14-21(22)24/h3-10,14,20H,11-13H2,1-2H3/t20-,22-/m1/s1
InChIKeyMBXRGLMBVLBXDC-IFMALSPDSA-N
MW394.50 g/mol
LogP3.00
Rot. Bonds2

About (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (PubChem CID 138973907) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.

Molecular Properties

Compound Name(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
PubChem CID138973907
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@]34C2=CC(=O)C[C@H]3N(C)c2ccccc24)cc1
InChIInChI=1S/C22H22N2O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-22-18-5-3-4-6-19(18)23(2)20(22)13-16(25)14-21(22)24/h3-10,14,20H,11-13H2,1-2H3/t20-,22-/m1/s1
InChIKeyMBXRGLMBVLBXDC-IFMALSPDSA-N
XLogP3.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
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CID 177392311
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-2'-one
CID 24963901
(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
CID 162411373
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045

Frequently Asked Questions

What is the IUPAC name of (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The IUPAC name of (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (CID 138973907) is (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.
What is the SMILES notation for (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The canonical SMILES for (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is Cc1ccc(S(=O)(=O)N2CC[C@]34C2=CC(=O)C[C@H]3N(C)c2ccccc24)cc1.
What is the InChIKey of (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The InChIKey is MBXRGLMBVLBXDC-IFMALSPDSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-7-9-17(10-8-15)28(26,27)24-12-11-22-18-5-3-4-6-19(18)23(2)20(22)13-16(25)14-21(22)24/h3-10,14,20H,11-13H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one has a molecular weight of 394.50 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is sourced from PubChem (CID 138973907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).