2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C18H17IN2O3 — CID 90464137

IUPAC2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2[nH]c(C)c(C)c2c(-c2ccc(I)cc2)c1C(O)C(=O)O
InChIInChI=1S/C18H17IN2O3/c1-8-9(2)20-17-13(8)15(11-4-6-12(19)7-5-11)14(10(3)21-17)16(22)18(23)24/h4-7,16,22H,1-3H3,(H,20,21)(H,23,24)
InChIKeyXCKUHLYJCJBHRB-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.88
Rot. Bonds3

About 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 90464137) has the molecular formula C18H17IN2O3 and a molecular weight of 436.25 g/mol. Its IUPAC name is 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID90464137
Molecular FormulaC18H17IN2O3
Molecular Weight436.25 g/mol
Exact Mass436.03
IUPAC Name2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2[nH]c(C)c(C)c2c(-c2ccc(I)cc2)c1C(O)C(=O)O
InChIInChI=1S/C18H17IN2O3/c1-8-9(2)20-17-13(8)15(11-4-6-12(19)7-5-11)14(10(3)21-17)16(22)18(23)24/h4-7,16,22H,1-3H3,(H,20,21)(H,23,24)
InChIKeyXCKUHLYJCJBHRB-UHFFFAOYSA-N
XLogP3.88
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 90464137) is 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2[nH]c(C)c(C)c2c(-c2ccc(I)cc2)c1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is XCKUHLYJCJBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O3/c1-8-9(2)20-17-13(8)15(11-4-6-12(19)7-5-11)14(10(3)21-17)16(22)18(23)24/h4-7,16,22H,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 436.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-(4-iodophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 90464137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).