3-(1-benzylindol-6-yl)propanoic acid

C18H17NO2 — CID 54376010

IUPAC3-(1-benzylindol-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H17NO2/c20-18(21)9-7-14-6-8-16-10-11-19(17(16)12-14)13-15-4-2-1-3-5-15/h1-6,8,10-12H,7,9,13H2,(H,20,21)
InChIKeyUWNJQZNPCOPPIV-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.71
Rot. Bonds5

About 3-(1-benzylindol-6-yl)propanoic acid

3-(1-benzylindol-6-yl)propanoic acid (PubChem CID 54376010) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(1-benzylindol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzylindol-6-yl)propanoic acid
PubChem CID54376010
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-(1-benzylindol-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2ccn(Cc3ccccc3)c2c1
InChIInChI=1S/C18H17NO2/c20-18(21)9-7-14-6-8-16-10-11-19(17(16)12-14)13-15-4-2-1-3-5-15/h1-6,8,10-12H,7,9,13H2,(H,20,21)
InChIKeyUWNJQZNPCOPPIV-UHFFFAOYSA-N
XLogP3.71
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-methylpropyl)indol-6-yl]propanoic acid
CID 115106738
3-(1-benzylindol-6-yl)-N,N-dimethylpropan-1-amine
CID 170866731
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
1-benzylindol-6-amine
CID 69325204
2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid
CID 105345354
(1-benzylindol-6-yl) prop-2-enoate
CID 67761564
1,2-bis(1-benzylindol-6-yl)hydrazine
CID 69325205
4-[3-(1-benzylindol-6-yl)propyl]morpholine
CID 170870729
1-(1-benzylindol-6-yl)-N-methylpropan-2-amine
CID 115107353
2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
CID 86707249
2-(1-benzylindol-5-yl)ethanethiol
CID 143923933
3-(1-cyclohexylindol-6-yl)propanoic acid
CID 117118637

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-6-yl)propanoic acid?
The IUPAC name of 3-(1-benzylindol-6-yl)propanoic acid (CID 54376010) is 3-(1-benzylindol-6-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzylindol-6-yl)propanoic acid?
The canonical SMILES for 3-(1-benzylindol-6-yl)propanoic acid is O=C(O)CCc1ccc2ccn(Cc3ccccc3)c2c1.
What is the InChIKey of 3-(1-benzylindol-6-yl)propanoic acid?
The InChIKey is UWNJQZNPCOPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(21)9-7-14-6-8-16-10-11-19(17(16)12-14)13-15-4-2-1-3-5-15/h1-6,8,10-12H,7,9,13H2,(H,20,21).
What are the key properties of 3-(1-benzylindol-6-yl)propanoic acid?
3-(1-benzylindol-6-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-6-yl)propanoic acid is sourced from PubChem (CID 54376010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).