5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid

C24H19ClN8O4 — CID 126538310

About 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid

5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 126538310) has the molecular formula C24H19ClN8O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 126538310
• Molecular Formula: C24H19ClN8O4
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.12
• IUPAC Name: 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid
• SMILES: O=C(O)c1cc2cc(NC(O)C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
• InChI: InChI=1S/C24H19ClN8O4/c25-13-1-4-19(32-11-26-30-31-32)15(9-13)17-10-22(34)33-20(5-6-21(33)29-17)23(35)27-14-2-3-16-12(7-14)8-18(28-16)24(36)37/h1-4,7-11,20,23,27-28,35H,5-6H2,(H,36,37)
• InChIKey: GMTYXPBKQKZMIR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 163.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid (CID 126538310) is 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(NC(O)C3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1.

What is the InChIKey of 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is GMTYXPBKQKZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8O4/c25-13-1-4-19(32-11-26-30-31-32)15(9-13)17-10-22(34)33-20(5-6-21(33)29-17)23(35)27-14-2-3-16-12(7-14)8-18(28-16)24(36)37/h1-4,7-11,20,23,27-28,35H,5-6H2,(H,36,37).

What are the key properties of 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid?

5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 518.92 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 126538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).