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

C26H18ClN9O3 — CID 118105879

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C26H18ClN9O3/c27-15-2-4-21(35-12-29-33-34-35)16(9-15)18-10-24(37)36-22(5-6-23(36)31-18)25-28-11-20(32-25)13-1-3-17-14(7-13)8-19(30-17)26(38)39/h1-4,7-12,22,30H,5-6H2,(H,28,32)(H,38,39)/t22-/m0/s1
InChIKeyGAEVDRFWWMVIFZ-QFIPXVFZSA-N
MW539.94 g/mol
LogP3.64
Rot. Bonds5

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

5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid (PubChem CID 118105879) has the molecular formula C26H18ClN9O3 and a molecular weight of 539.94 g/mol. Its IUPAC name is 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
PubChem CID118105879
Molecular FormulaC26H18ClN9O3
Molecular Weight539.94 g/mol
Exact Mass539.12
IUPAC Name5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C26H18ClN9O3/c27-15-2-4-21(35-12-29-33-34-35)16(9-15)18-10-24(37)36-22(5-6-23(36)31-18)25-28-11-20(32-25)13-1-3-17-14(7-13)8-19(30-17)26(38)39/h1-4,7-12,22,30H,5-6H2,(H,28,32)(H,38,39)/t22-/m0/s1
InChIKeyGAEVDRFWWMVIFZ-QFIPXVFZSA-N
XLogP3.64
TPSA160.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.94
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid (CID 118105879) is 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1.
What is the InChIKey of 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid?
The InChIKey is GAEVDRFWWMVIFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H18ClN9O3/c27-15-2-4-21(35-12-29-33-34-35)16(9-15)18-10-24(37)36-22(5-6-23(36)31-18)25-28-11-20(32-25)13-1-3-17-14(7-13)8-19(30-17)26(38)39/h1-4,7-12,22,30H,5-6H2,(H,28,32)(H,38,39)/t22-/m0/s1.
What are the key properties of 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid?
5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid has a molecular weight of 539.94 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118105879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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