(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide

C17H15ClN4O3 — CID 98176139

IUPAC(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
SMILESCCNC(=O)N1C(=O)[C@H](C(=O)c2cnc(C)cn2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN4O3/c1-3-19-17(25)22-13-5-4-10(18)6-11(13)14(16(22)24)15(23)12-8-20-9(2)7-21-12/h4-8,14H,3H2,1-2H3,(H,19,25)/t14-/m0/s1
InChIKeyRXWCGCFBRUGBBD-AWEZNQCLSA-N
MW358.79 g/mol
LogP2.48
Rot. Bonds3

About (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide

(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide (PubChem CID 98176139) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide.

Molecular Properties

Compound Name(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
PubChem CID98176139
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide
SMILESCCNC(=O)N1C(=O)[C@H](C(=O)c2cnc(C)cn2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN4O3/c1-3-19-17(25)22-13-5-4-10(18)6-11(13)14(16(22)24)15(23)12-8-20-9(2)7-21-12/h4-8,14H,3H2,1-2H3,(H,19,25)/t14-/m0/s1
InChIKeyRXWCGCFBRUGBBD-AWEZNQCLSA-N
XLogP2.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide?
The IUPAC name of (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide (CID 98176139) is (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide.
What is the SMILES notation for (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide?
The canonical SMILES for (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide is CCNC(=O)N1C(=O)[C@H](C(=O)c2cnc(C)cn2)c2cc(Cl)ccc21.
What is the InChIKey of (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide?
The InChIKey is RXWCGCFBRUGBBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-3-19-17(25)22-13-5-4-10(18)6-11(13)14(16(22)24)15(23)12-8-20-9(2)7-21-12/h4-8,14H,3H2,1-2H3,(H,19,25)/t14-/m0/s1.
What are the key properties of (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide?
(3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide has a molecular weight of 358.79 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-N-ethyl-3-(5-methylpyrazine-2-carbonyl)-2-oxo-3H-indole-1-carboxamide is sourced from PubChem (CID 98176139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).