2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid

C13H14N4O2 — CID 151506591

IUPAC2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid
SMILESO=C(O)Cc1cc2c(NN3C=NCC3)cccc2[nH]1
InChIInChI=1S/C13H14N4O2/c18-13(19)7-9-6-10-11(15-9)2-1-3-12(10)16-17-5-4-14-8-17/h1-3,6,8,15-16H,4-5,7H2,(H,18,19)
InChIKeyPRODKGGGUYRNMM-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.47
Rot. Bonds4

About 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid

2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid (PubChem CID 151506591) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid
PubChem CID151506591
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid
SMILESO=C(O)Cc1cc2c(NN3C=NCC3)cccc2[nH]1
InChIInChI=1S/C13H14N4O2/c18-13(19)7-9-6-10-11(15-9)2-1-3-12(10)16-17-5-4-14-8-17/h1-3,6,8,15-16H,4-5,7H2,(H,18,19)
InChIKeyPRODKGGGUYRNMM-UHFFFAOYSA-N
XLogP1.47
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid (CID 151506591) is 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid is O=C(O)Cc1cc2c(NN3C=NCC3)cccc2[nH]1.
What is the InChIKey of 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid?
The InChIKey is PRODKGGGUYRNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(19)7-9-6-10-11(15-9)2-1-3-12(10)16-17-5-4-14-8-17/h1-3,6,8,15-16H,4-5,7H2,(H,18,19).
What are the key properties of 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid?
2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid has a molecular weight of 258.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dihydroimidazol-1-ylamino)-1H-indol-2-yl]acetic acid is sourced from PubChem (CID 151506591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).