1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C20H21N3O4 — CID 175221672

IUPAC1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)O)cc2cccnc21
InChIInChI=1S/C20H21N3O4/c1-12-7-5-9-14(22-19(26)27-20(2,3)4)16(12)23-15(18(24)25)11-13-8-6-10-21-17(13)23/h5-11H,1-4H3,(H,22,26)(H,24,25)
InChIKeyKCHSOZUWEWBEBV-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.38
Rot. Bonds3

About 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 175221672) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID175221672
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)O)cc2cccnc21
InChIInChI=1S/C20H21N3O4/c1-12-7-5-9-14(22-19(26)27-20(2,3)4)16(12)23-15(18(24)25)11-13-8-6-10-21-17(13)23/h5-11H,1-4H3,(H,22,26)(H,24,25)
InChIKeyKCHSOZUWEWBEBV-UHFFFAOYSA-N
XLogP4.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 175221672) is 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is Cc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)O)cc2cccnc21.
What is the InChIKey of 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is KCHSOZUWEWBEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-7-5-9-14(22-19(26)27-20(2,3)4)16(12)23-15(18(24)25)11-13-8-6-10-21-17(13)23/h5-11H,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 175221672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).