2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid

C14H13N3O2 — CID 70575857

IUPAC2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2ncc[nH]2)c2ccccc21
InChIInChI=1S/C14H13N3O2/c18-14(19)9-17-8-10(7-13-15-5-6-16-13)11-3-1-2-4-12(11)17/h1-6,8H,7,9H2,(H,15,16)(H,18,19)
InChIKeyOLWCXDSZSGVCAS-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.04
Rot. Bonds4

About 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid

2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid (PubChem CID 70575857) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid
PubChem CID70575857
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Cc2ncc[nH]2)c2ccccc21
InChIInChI=1S/C14H13N3O2/c18-14(19)9-17-8-10(7-13-15-5-6-16-13)11-3-1-2-4-12(11)17/h1-6,8H,7,9H2,(H,15,16)(H,18,19)
InChIKeyOLWCXDSZSGVCAS-UHFFFAOYSA-N
XLogP2.04
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid (CID 70575857) is 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(Cc2ncc[nH]2)c2ccccc21.
What is the InChIKey of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid?
The InChIKey is OLWCXDSZSGVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-14(19)9-17-8-10(7-13-15-5-6-16-13)11-3-1-2-4-12(11)17/h1-6,8H,7,9H2,(H,15,16)(H,18,19).
What are the key properties of 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid?
2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid has a molecular weight of 255.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-ylmethyl)indol-1-yl]acetic acid is sourced from PubChem (CID 70575857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).