7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

C18H20BrN3O2 — CID 58146642

IUPAC7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)N=CC2
InChIInChI=1S/C18H20BrN3O2/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)22-15-12(17(23)24)8-21-13-1-2-20-16(13)15/h2,8-11,14H,1,3-7H2,(H,21,22)(H,23,24)/t9?,10-,11+,14?,18?
InChIKeyCUPMSZCLOLUVFB-JQCLMNFQSA-N
MW390.28 g/mol
LogP3.79
Rot. Bonds3

About 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 58146642) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
PubChem CID58146642
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)N=CC2
InChIInChI=1S/C18H20BrN3O2/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)22-15-12(17(23)24)8-21-13-1-2-20-16(13)15/h2,8-11,14H,1,3-7H2,(H,21,22)(H,23,24)/t9?,10-,11+,14?,18?
InChIKeyCUPMSZCLOLUVFB-JQCLMNFQSA-N
XLogP3.79
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 58146642) is 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(Br)(C4)C3)N=CC2.
What is the InChIKey of 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is CUPMSZCLOLUVFB-JQCLMNFQSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-18-5-9-3-10(6-18)14(11(4-9)7-18)22-15-12(17(23)24)8-21-13-1-2-20-16(13)15/h2,8-11,14H,1,3-7H2,(H,21,22)(H,23,24)/t9?,10-,11+,14?,18?.
What are the key properties of 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid?
7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 390.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,3S)-5-bromo-2-adamantyl]amino]-3H-pyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 58146642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).