2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid

C19H19Cl2N3O4 — CID 67504568

IUPAC2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(CCN(C)C(=O)O)C2
InChIInChI=1S/C19H19Cl2N3O4/c1-10-13(9-25)16(12-4-3-11(20)7-14(12)21)17-15(22-10)8-24(18(17)26)6-5-23(2)19(27)28/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,27,28)
InChIKeyNTBPMYSOERLRCF-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid

2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid (PubChem CID 67504568) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
PubChem CID67504568
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(CCN(C)C(=O)O)C2
InChIInChI=1S/C19H19Cl2N3O4/c1-10-13(9-25)16(12-4-3-11(20)7-14(12)21)17-15(22-10)8-24(18(17)26)6-5-23(2)19(27)28/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,27,28)
InChIKeyNTBPMYSOERLRCF-UHFFFAOYSA-N
XLogP3.42
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid (CID 67504568) is 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(CCN(C)C(=O)O)C2.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid?
The InChIKey is NTBPMYSOERLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-10-13(9-25)16(12-4-3-11(20)7-14(12)21)17-15(22-10)8-24(18(17)26)6-5-23(2)19(27)28/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid?
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid has a molecular weight of 424.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 67504568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).