2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid

C21H23NO3 — CID 21191884

IUPAC2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
SMILESCCCc1c(CC(=O)O)c2cc(OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-3-7-19-18(13-21(23)24)17-12-16(25-2)10-11-20(17)22(19)14-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,23,24)
InChIKeyXCGDHJSMSZKKFR-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.28
Rot. Bonds7

About 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid

2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid (PubChem CID 21191884) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
PubChem CID21191884
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid
SMILESCCCc1c(CC(=O)O)c2cc(OC)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H23NO3/c1-3-7-19-18(13-21(23)24)17-12-16(25-2)10-11-20(17)22(19)14-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,23,24)
InChIKeyXCGDHJSMSZKKFR-UHFFFAOYSA-N
XLogP4.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetamide
CID 10688272
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
CID 21191871
2-[1-benzyl-2-(4-fluorophenyl)-5-methoxyindol-3-yl]acetic acid
CID 67649862
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-(9-benzyl-4-ethyl-6-methoxy-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 67696118
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
1-benzyl-2-ethyl-5-methoxyindol-3-amine
CID 58986334
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
methyl 2-[1-benzyl-5-methoxy-2-(2-methoxyphenyl)indol-3-yl]acetate
CID 67650230
2-(1-ethyl-6-methoxy-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82248163

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid (CID 21191884) is 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid is CCCc1c(CC(=O)O)c2cc(OC)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid?
The InChIKey is XCGDHJSMSZKKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-7-19-18(13-21(23)24)17-12-16(25-2)10-11-20(17)22(19)14-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid?
2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid has a molecular weight of 337.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-methoxy-2-propylindol-3-yl)acetic acid is sourced from PubChem (CID 21191884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).