2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

C28H25ClFN5O3 — CID 25195466

IUPAC2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-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(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C28H25ClFN5O3/c1-16-12-20-22(14-21(16)30)35(15-18-13-17-6-4-8-31-26(17)33-25(18)29)24(28(37)38-11-10-34(2)3)23(20)19-7-5-9-32-27(19)36/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,36)
InChIKeyFLFKFKDQBXBRSS-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.81
Rot. Bonds7

About 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 25195466) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-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-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
PubChem CID25195466
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-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(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C28H25ClFN5O3/c1-16-12-20-22(14-21(16)30)35(15-18-13-17-6-4-8-31-26(17)33-25(18)29)24(28(37)38-11-10-34(2)3)23(20)19-7-5-9-32-27(19)36/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,36)
InChIKeyFLFKFKDQBXBRSS-UHFFFAOYSA-N
XLogP4.81
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-1,8-naphthyridin-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-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 25195466) is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-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-chloro-1,8-naphthyridin-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-chloro-1,8-naphthyridin-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(Cc3cc4cccnc4nc3Cl)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The InChIKey is FLFKFKDQBXBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-16-12-20-22(14-21(16)30)35(15-18-13-17-6-4-8-31-26(17)33-25(18)29)24(28(37)38-11-10-34(2)3)23(20)19-7-5-9-32-27(19)36/h4-9,12-14H,10-11,15H2,1-3H3,(H,32,36).
What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 533.99 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 25195466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).