1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride

C36H36ClFN4O4S — CID 10417087

IUPAC1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride
SMILESCC(OC(=O)C(C)(C)C)[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-]
InChIInChI=1S/C36H36FN4O4S.ClH/c1-22(45-34(43)36(2,3)4)39-16-7-8-25(19-39)33-40-17-15-28(31(40)21-46-33)32(42)29-20-41(35(44)38(5)6)30-18-24(11-14-27(29)30)23-9-12-26(37)13-10-23;/h7-20,22,33H,21H2,1-6H3;1H/q+1;/p-1/t22?,33-;/m1./s1
InChIKeyBTALARSOUSQACE-WCOQKMAPSA-M
MW675.23 g/mol
LogP4.20
Rot. Bonds6

About 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride

1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride (PubChem CID 10417087) has the molecular formula C36H36ClFN4O4S and a molecular weight of 675.23 g/mol. Its IUPAC name is 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride.

Molecular Properties

Compound Name1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride
PubChem CID10417087
Molecular FormulaC36H36ClFN4O4S
Molecular Weight675.23 g/mol
Exact Mass674.21
IUPAC Name1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride
SMILESCC(OC(=O)C(C)(C)C)[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-]
InChIInChI=1S/C36H36FN4O4S.ClH/c1-22(45-34(43)36(2,3)4)39-16-7-8-25(19-39)33-40-17-15-28(31(40)21-46-33)32(42)29-20-41(35(44)38(5)6)30-18-24(11-14-27(29)30)23-9-12-26(37)13-10-23;/h7-20,22,33H,21H2,1-6H3;1H/q+1;/p-1/t22?,33-;/m1./s1
InChIKeyBTALARSOUSQACE-WCOQKMAPSA-M
XLogP4.20
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride?
The IUPAC name of 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride (CID 10417087) is 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride.
What is the SMILES notation for 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride?
The canonical SMILES for 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride is CC(OC(=O)C(C)(C)C)[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-].
What is the InChIKey of 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride?
The InChIKey is BTALARSOUSQACE-WCOQKMAPSA-M. The full InChI is InChI=1S/C36H36FN4O4S.ClH/c1-22(45-34(43)36(2,3)4)39-16-7-8-25(19-39)33-40-17-15-28(31(40)21-46-33)32(42)29-20-41(35(44)38(5)6)30-18-24(11-14-27(29)30)23-9-12-26(37)13-10-23;/h7-20,22,33H,21H2,1-6H3;1H/q+1;/p-1/t22?,33-;/m1./s1.
What are the key properties of 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride?
1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride has a molecular weight of 675.23 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-7-[1-(dimethylcarbamoyl)-6-(4-fluorophenyl)indole-3-carbonyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazol-3-yl]pyridin-1-ium-1-yl]ethyl 2,2-dimethylpropanoate chloride is sourced from PubChem (CID 10417087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).