methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

C20H16Cl2N4O4 — CID 57431481

IUPACmethyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2N4O4/c1-30-18(27)9-26-16-7-12(21)3-2-10(16)4-14(20(26)29)25-19(28)13-5-11-6-17(22)23-8-15(11)24-13/h2-3,5-8,14,24H,4,9H2,1H3,(H,25,28)
InChIKeyFYKUFNJKMLFCMX-UHFFFAOYSA-N
MW447.28 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate

methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 57431481) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
PubChem CID57431481
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Namemethyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccc(Cl)cc21
InChIInChI=1S/C20H16Cl2N4O4/c1-30-18(27)9-26-16-7-12(21)3-2-10(16)4-14(20(26)29)25-19(28)13-5-11-6-17(22)23-8-15(11)24-13/h2-3,5-8,14,24H,4,9H2,1H3,(H,25,28)
InChIKeyFYKUFNJKMLFCMX-UHFFFAOYSA-N
XLogP2.73
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate (CID 57431481) is methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is COC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccc(Cl)cc21.
What is the InChIKey of methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is FYKUFNJKMLFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c1-30-18(27)9-26-16-7-12(21)3-2-10(16)4-14(20(26)29)25-19(28)13-5-11-6-17(22)23-8-15(11)24-13/h2-3,5-8,14,24H,4,9H2,1H3,(H,25,28).
What are the key properties of methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate?
methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 447.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 57431481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).