2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid

C15H17NO4 — CID 91560031

IUPAC2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid
SMILESCc1c(C(C)c2ccccc2)c(O)n(CC(=O)O)c1O
InChIInChI=1S/C15H17NO4/c1-9(11-6-4-3-5-7-11)13-10(2)14(19)16(15(13)20)8-12(17)18/h3-7,9,19-20H,8H2,1-2H3,(H,17,18)
InChIKeyGPZGHVZIDZZNDP-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.44
Rot. Bonds4

About 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid

2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid (PubChem CID 91560031) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid
PubChem CID91560031
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid
SMILESCc1c(C(C)c2ccccc2)c(O)n(CC(=O)O)c1O
InChIInChI=1S/C15H17NO4/c1-9(11-6-4-3-5-7-11)13-10(2)14(19)16(15(13)20)8-12(17)18/h3-7,9,19-20H,8H2,1-2H3,(H,17,18)
InChIKeyGPZGHVZIDZZNDP-UHFFFAOYSA-N
XLogP2.44
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid (CID 91560031) is 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid is Cc1c(C(C)c2ccccc2)c(O)n(CC(=O)O)c1O.
What is the InChIKey of 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid?
The InChIKey is GPZGHVZIDZZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(11-6-4-3-5-7-11)13-10(2)14(19)16(15(13)20)8-12(17)18/h3-7,9,19-20H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid?
2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid has a molecular weight of 275.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dihydroxy-3-methyl-4-(1-phenylethyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 91560031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).