2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate

C29H27FN4O4 — CID 25225052

IUPAC2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc(=O)[nH]c4ccccc34)c2cc1F
InChIInChI=1S/C29H27FN4O4/c1-17-13-21-24(15-22(17)30)34(16-18-14-25(35)32-23-9-5-4-7-19(18)23)27(29(37)38-12-11-33(2)3)26(21)20-8-6-10-31-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyNJGJILLRSMQKEX-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.05
Rot. Bonds7

About 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate

2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate (PubChem CID 25225052) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate
PubChem CID25225052
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc(=O)[nH]c4ccccc34)c2cc1F
InChIInChI=1S/C29H27FN4O4/c1-17-13-21-24(15-22(17)30)34(16-18-14-25(35)32-23-9-5-4-7-19(18)23)27(29(37)38-12-11-33(2)3)26(21)20-8-6-10-31-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyNJGJILLRSMQKEX-UHFFFAOYSA-N
XLogP4.05
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.05
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-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate (CID 25225052) is 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc(=O)[nH]c4ccccc34)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate?
The InChIKey is NJGJILLRSMQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-17-13-21-24(15-22(17)30)34(16-18-14-25(35)32-23-9-5-4-7-19(18)23)27(29(37)38-12-11-33(2)3)26(21)20-8-6-10-31-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate?
2-(dimethylamino)ethyl 6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate has a molecular weight of 514.56 g/mol, XLogP of 4.05, 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-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 25225052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).