2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid

C24H23NO3S — CID 54227252

IUPAC2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(C)cc(CC(=O)O)c(SC)c1n2Cc1ccccc1
InChIInChI=1S/C24H23NO3S/c1-15-11-17(12-21(26)27)24(29-3)23-22(15)19-13-18(28-2)9-10-20(19)25(23)14-16-7-5-4-6-8-16/h4-11,13H,12,14H2,1-3H3,(H,26,27)
InChIKeyQGSJUQLQKFHKGN-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.51
Rot. Bonds6

About 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid

2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid (PubChem CID 54227252) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
PubChem CID54227252
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(C)cc(CC(=O)O)c(SC)c1n2Cc1ccccc1
InChIInChI=1S/C24H23NO3S/c1-15-11-17(12-21(26)27)24(29-3)23-22(15)19-13-18(28-2)9-10-20(19)25(23)14-16-7-5-4-6-8-16/h4-11,13H,12,14H2,1-3H3,(H,26,27)
InChIKeyQGSJUQLQKFHKGN-UHFFFAOYSA-N
XLogP5.51
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
9-benzyl-6-methoxy-1,4-dimethylcarbazole-3-carbaldehyde
CID 122225837
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
propan-2-yl 2-(9-benzyl-4-methyl-1-propylsulfanylcarbazol-2-yl)acetate
CID 54026226
9-benzyl-7-methoxy-5-methylcarbazol-3-ol
CID 132551459
(9-benzyl-4-methyl-1-propan-2-ylsulfanylcarbazol-2-yl) acetate
CID 67761724
1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone
CID 162714678

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid?
The IUPAC name of 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid (CID 54227252) is 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid.
What is the SMILES notation for 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid?
The canonical SMILES for 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid is COc1ccc2c(c1)c1c(C)cc(CC(=O)O)c(SC)c1n2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid?
The InChIKey is QGSJUQLQKFHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-15-11-17(12-21(26)27)24(29-3)23-22(15)19-13-18(28-2)9-10-20(19)25(23)14-16-7-5-4-6-8-16/h4-11,13H,12,14H2,1-3H3,(H,26,27).
What are the key properties of 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid?
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid has a molecular weight of 405.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid is sourced from PubChem (CID 54227252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).