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

C29H26ClFN4O3 — CID 88946641

IUPAC2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-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(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C29H26ClFN4O3/c1-17-13-21-24(15-22(17)31)35(16-19-14-18-7-4-5-9-23(18)33-27(19)30)26(29(37)38-12-11-34(2)3)25(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,32,36)
InChIKeyQPKNOCQNTHHRGI-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.41
Rot. Bonds7

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

2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 88946641) has the molecular formula C29H26ClFN4O3 and a molecular weight of 533.00 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
PubChem CID88946641
Molecular FormulaC29H26ClFN4O3
Molecular Weight533.00 g/mol
Exact Mass532.17
IUPAC Name2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-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(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIInChI=1S/C29H26ClFN4O3/c1-17-13-21-24(15-22(17)31)35(16-19-14-18-7-4-5-9-23(18)33-27(19)30)26(29(37)38-12-11-34(2)3)25(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,32,36)
InChIKeyQPKNOCQNTHHRGI-UHFFFAOYSA-N
XLogP5.41
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-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-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 88946641) is 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-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-chloroquinolin-3-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-chloroquinolin-3-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(Cc3cc4ccccc4nc3Cl)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The InChIKey is QPKNOCQNTHHRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3/c1-17-13-21-24(15-22(17)31)35(16-19-14-18-7-4-5-9-23(18)33-27(19)30)26(29(37)38-12-11-34(2)3)25(21)20-8-6-10-32-28(20)36/h4-10,13-15H,11-12,16H2,1-3H3,(H,32,36).
What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 533.00 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 88946641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).