2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid

C18H17NO2 — CID 105345354

IUPAC2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid
SMILESCc1ccc2ccn(Cc3ccc(CC(=O)O)cc3)c2c1
InChIInChI=1S/C18H17NO2/c1-13-2-7-16-8-9-19(17(16)10-13)12-15-5-3-14(4-6-15)11-18(20)21/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyHEIYZNWPLJNUBB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid

2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid (PubChem CID 105345354) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid
PubChem CID105345354
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid
SMILESCc1ccc2ccn(Cc3ccc(CC(=O)O)cc3)c2c1
InChIInChI=1S/C18H17NO2/c1-13-2-7-16-8-9-19(17(16)10-13)12-15-5-3-14(4-6-15)11-18(20)21/h2-10H,11-12H2,1H3,(H,20,21)
InChIKeyHEIYZNWPLJNUBB-UHFFFAOYSA-N
XLogP3.63
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetic acid
CID 68750620
[1-[(4-methylphenyl)methyl]indol-6-yl]methanol
CID 28886893
6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 116546655
4-[(6-methylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63885355
2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
CID 86707249
2-(1-benzylindol-5-yl)acetic acid
CID 71441824
6-fluoro-1-[(4-methylphenyl)methyl]indole
CID 22256864
3-(1-benzylindol-6-yl)propanoic acid
CID 54376010
2-[(6-methylindol-1-yl)methyl]benzamide
CID 116546878
[2-fluoro-5-[(6-methylindol-1-yl)methyl]phenyl]methanamine
CID 107878759
2-(6-methylnaphthalen-2-yl)acetic acid
CID 13199360
2,2-dimethyl-3-(6-methylindol-1-yl)propanoic acid
CID 79629461

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid (CID 105345354) is 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid is Cc1ccc2ccn(Cc3ccc(CC(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid?
The InChIKey is HEIYZNWPLJNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-2-7-16-8-9-19(17(16)10-13)12-15-5-3-14(4-6-15)11-18(20)21/h2-10H,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid?
2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methylindol-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105345354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).