2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid

C23H22N2O4 — CID 71471469

IUPAC2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C23H22N2O4/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)29-17-8-3-2-4-9-17/h2-10H,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyXGXPKFIOILKHBN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.55
Rot. Bonds6

About 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid

2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (PubChem CID 71471469) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
PubChem CID71471469
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2Oc2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIInChI=1S/C23H22N2O4/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)29-17-8-3-2-4-9-17/h2-10H,11-14H2,1H3,(H,24,28)(H,26,27)
InChIKeyXGXPKFIOILKHBN-UHFFFAOYSA-N
XLogP3.55
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid (CID 71471469) is 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is Cc1c(Cc2ccccc2Oc2ccccc2)c2c(n1CC(=O)O)CCNC2=O.
What is the InChIKey of 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The InChIKey is XGXPKFIOILKHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-18(22-19(11-12-24-23(22)28)25(15)14-21(26)27)13-16-7-5-6-10-20(16)29-17-8-3-2-4-9-17/h2-10H,11-14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid has a molecular weight of 390.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-oxo-3-[(2-phenoxyphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71471469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).