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

C29H28FN5O3 — CID 25225049

IUPAC2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc(N)nc4ccccc34)c2cc1F
InChIInChI=1S/C29H28FN5O3/c1-17-13-21-24(15-22(17)30)35(16-18-14-25(31)33-23-9-5-4-7-19(18)23)27(29(37)38-12-11-34(2)3)26(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,31,33)(H,32,36)
InChIKeyNJTWYDMGYSAGKS-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.34
Rot. Bonds7

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

2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 25225049) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
PubChem CID25225049
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)OCCN(C)C)n(Cc3cc(N)nc4ccccc34)c2cc1F
InChIInChI=1S/C29H28FN5O3/c1-17-13-21-24(15-22(17)30)35(16-18-14-25(31)33-23-9-5-4-7-19(18)23)27(29(37)38-12-11-34(2)3)26(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,31,33)(H,32,36)
InChIKeyNJTWYDMGYSAGKS-UHFFFAOYSA-N
XLogP4.34
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 25225049) is 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-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(Cc3cc(N)nc4ccccc34)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The InChIKey is NJTWYDMGYSAGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-17-13-21-24(15-22(17)30)35(16-18-14-25(31)33-23-9-5-4-7-19(18)23)27(29(37)38-12-11-34(2)3)26(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H2,31,33)(H,32,36).
What are the key properties of 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[(2-aminoquinolin-4-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 25225049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).