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;hydrochloride

C26H19Cl2N9O3 — CID 118105878

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;hydrochloride
SMILESCl.O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C26H18ClN9O3.ClH/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);1H/t22-;/m0./s1
InChIKeyOLYMMHIPPUZCFV-FTBISJDPSA-N
MW576.40 g/mol
LogP4.07
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;hydrochloride

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;hydrochloride (PubChem CID 118105878) has the molecular formula C26H19Cl2N9O3 and a molecular weight of 576.40 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;hydrochloride.

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;hydrochloride
PubChem CID118105878
Molecular FormulaC26H19Cl2N9O3
Molecular Weight576.40 g/mol
Exact Mass575.10
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;hydrochloride
SMILESCl.O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C26H18ClN9O3.ClH/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);1H/t22-;/m0./s1
InChIKeyOLYMMHIPPUZCFV-FTBISJDPSA-N
XLogP4.07
TPSA160.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 54.07
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 118105878) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is OLYMMHIPPUZCFV-FTBISJDPSA-N. The full InChI is InChI=1S/C26H18ClN9O3.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 576.40 g/mol, XLogP of 4.07, 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;hydrochloride is sourced from PubChem (CID 118105878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).