2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid

C21H21NO3 — CID 21191871

IUPAC2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C1CC1)n2Cc1ccccc1
InChIInChI=1S/C21H21NO3/c1-25-16-9-10-19-17(11-16)18(12-20(23)24)21(15-7-8-15)22(19)13-14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,23,24)
InChIKeyFRWNLQYANMCMPF-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.20
Rot. Bonds6

About 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid

2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid (PubChem CID 21191871) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
PubChem CID21191871
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C1CC1)n2Cc1ccccc1
InChIInChI=1S/C21H21NO3/c1-25-16-9-10-19-17(11-16)18(12-20(23)24)21(15-7-8-15)22(19)13-14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,23,24)
InChIKeyFRWNLQYANMCMPF-UHFFFAOYSA-N
XLogP4.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
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-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[(1R)-9-benzyl-6-methoxy-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11674685
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
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
methyl 2-[1-benzyl-5-methoxy-2-(2-methoxyphenyl)indol-3-yl]acetate
CID 67650230
2-(9-benzyl-6-methoxy-4-methyl-1-methylsulfanylcarbazol-2-yl)acetic acid
CID 54227252
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid (CID 21191871) is 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C1CC1)n2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid?
The InChIKey is FRWNLQYANMCMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-16-9-10-19-17(11-16)18(12-20(23)24)21(15-7-8-15)22(19)13-14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,23,24).
What are the key properties of 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid?
2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid has a molecular weight of 335.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-cyclopropyl-5-methoxyindol-3-yl)acetic acid is sourced from PubChem (CID 21191871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).