2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid

C25H23NO4 — CID 67748943

IUPAC2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)c3cc(OC)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-29-19-10-8-18(9-11-19)25-22(15-24(27)28)21-14-20(30-2)12-13-23(21)26(25)16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,27,28)
InChIKeyILHBVAIFSUZPRD-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.00
Rot. Bonds7

About 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid

2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid (PubChem CID 67748943) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
PubChem CID67748943
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)c3cc(OC)ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-29-19-10-8-18(9-11-19)25-22(15-24(27)28)21-14-20(30-2)12-13-23(21)26(25)16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,27,28)
InChIKeyILHBVAIFSUZPRD-UHFFFAOYSA-N
XLogP5.00
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
CID 21191884
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
methyl 2-[1-benzyl-5-methoxy-2-(2-methoxyphenyl)indol-3-yl]acetate
CID 67650230
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
6-benzyl-9-methoxyindolo[3,2-b]quinoxaline
CID 828074

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid (CID 67748943) is 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid is COc1ccc(-c2c(CC(=O)O)c3cc(OC)ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid?
The InChIKey is ILHBVAIFSUZPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-19-10-8-18(9-11-19)25-22(15-24(27)28)21-14-20(30-2)12-13-23(21)26(25)16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid?
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid is sourced from PubChem (CID 67748943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).