2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

C27H25F2N5O3 — CID 25224871

IUPAC2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C27H25F2N5O3/c1-15-9-19-23(12-20(15)28)34(14-17-10-16-13-31-32-22(16)11-21(17)29)25(27(36)37-8-7-33(2)3)24(19)18-5-4-6-30-26(18)35/h4-6,9-13H,7-8,14H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyNYXHMFDRVKNDRE-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.23
Rot. Bonds7

About 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 25224871) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
PubChem CID25224871
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4cn[nH]c4cc3F)c2cc1F
InChIInChI=1S/C27H25F2N5O3/c1-15-9-19-23(12-20(15)28)34(14-17-10-16-13-31-32-22(16)11-21(17)29)25(27(36)37-8-7-33(2)3)24(19)18-5-4-6-30-26(18)35/h4-6,9-13H,7-8,14H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyNYXHMFDRVKNDRE-UHFFFAOYSA-N
XLogP4.23
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 25224871) is 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc4cn[nH]c4cc3F)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The InChIKey is NYXHMFDRVKNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-15-9-19-23(12-20(15)28)34(14-17-10-16-13-31-32-22(16)11-21(17)29)25(27(36)37-8-7-33(2)3)24(19)18-5-4-6-30-26(18)35/h4-6,9-13H,7-8,14H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 25224871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).