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

C25H25NO3S — CID 67696118

IUPAC2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
SMILESCCc1cc(CC(=O)O)c(SC)c2c1c1cc(OC)ccc1n2Cc1ccccc1
InChIInChI=1S/C25H25NO3S/c1-4-17-12-18(13-22(27)28)25(30-3)24-23(17)20-14-19(29-2)10-11-21(20)26(24)15-16-8-6-5-7-9-16/h5-12,14H,4,13,15H2,1-3H3,(H,27,28)
InChIKeyYMOVXZQXHCXANY-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.76
Rot. Bonds7

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

2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid (PubChem CID 67696118) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
PubChem CID67696118
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
SMILESCCc1cc(CC(=O)O)c(SC)c2c1c1cc(OC)ccc1n2Cc1ccccc1
InChIInChI=1S/C25H25NO3S/c1-4-17-12-18(13-22(27)28)25(30-3)24-23(17)20-14-19(29-2)10-11-21(20)26(24)15-16-8-6-5-7-9-16/h5-12,14H,4,13,15H2,1-3H3,(H,27,28)
InChIKeyYMOVXZQXHCXANY-UHFFFAOYSA-N
XLogP5.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
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
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
1-benzyl-2-ethyl-5-methoxyindol-3-amine
CID 58986334
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
9-benzyl-6-methoxy-1,4-dimethylcarbazole-3-carbaldehyde
CID 122225837
1-[1-benzyl-5-methoxy-2-(trifluoromethyl)indol-3-yl]-2,2,2-trifluoroethanone
CID 162714678
9-benzyl-6-methoxy-3-methylpyrimido[4,5-b]indol-4-one
CID 23857129
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid?
The IUPAC name of 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid (CID 67696118) is 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid.
What is the SMILES notation for 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid?
The canonical SMILES for 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid is CCc1cc(CC(=O)O)c(SC)c2c1c1cc(OC)ccc1n2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid?
The InChIKey is YMOVXZQXHCXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-4-17-12-18(13-22(27)28)25(30-3)24-23(17)20-14-19(29-2)10-11-21(20)26(24)15-16-8-6-5-7-9-16/h5-12,14H,4,13,15H2,1-3H3,(H,27,28).
What are the key properties of 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid?
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid has a molecular weight of 419.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid is sourced from PubChem (CID 67696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).